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ZINC02510918,,, :Molecular Weight172.61216 [g/mol]Molecular FormulaC

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摘 要:ZINC02510918,,, :Molecular Weight172.61216 [g/mol]Molecular FormulaC7H9ClN2OXLogP1.2H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count2Exact Mass172.040341MonoIsotopic Mass172.040341Topological Polar Surface Area34.9Heavy Atom Count11Formal Charge0C
[Synonyms]
ZINC02510918


Properties Computed from Structure:Molecular Weight172.61216 [g/mol]Molecular FormulaC7H9ClN2OXLogP1.2H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count2Exact Mass172.040341MonoIsotopic Mass172.040341Topological Polar Surface Area34.9Heavy Atom Count11Formal Charge0Complexity153Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
Canonical SMILES: CCC1=NN(C(=C1C=O)Cl)C
InChI: InChI=1/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3


Compound Info:CID: 2757508  Create Date: 2005-07-19

Similar Compounds: 3 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8812019 - External ID: 2757508

Physical Properties: 1 Link
   ChemExper Chemical Directory ( 1 )
SID: 3184207 - External ID: HmuH`DJPbLbbbaRIjZjY@@

Substance Vendors: 3 Links
   ChemExper Chemical Directory ( 1 )
SID: 3184207 - External ID: HmuH`DJPbLbbbaRIjZjY@@
   ChemSpider ( 1 )
SID: 39172584 - External ID: 2038268
   ZINC ( 1 )
SID: 12098114 - External ID: ZINC02510918

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 6947379 - External ID: 7088058
   ZINC ( 1 )
SID: 12098114 - External ID: ZINC02510918

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2757508Molecular Weight172.61216 [g/mol]Molecular FormulaC7H9ClN2OXLogP1.2H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02510918,,,   :Molecular Weight172.61216 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight172.61216 [g/mol]
Molecular FormulaC7H9ClN2O
XLogP1.2
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass172.040341
MonoIsotopic Mass172.040341
Topological Polar Surface Area34.9
Heavy Atom Count11
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
Canonical SMILES: CCC1=NN(C(=C1C=O)Cl)C
InChI: InChI=1/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3

 
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