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4-Carboxypyrazole (Standard)

CAT: 0804-HY-W002065R-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W002065R-01Size:25 mg
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Description
4-Carboxypyrazole is an endogenous metabolite.
CAS Number
37718-11-9
UNSPSC
12352005
Target
Drug Intermediate; Drug Metabolite; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Smiles
O=C(C1=CNN=C1)O
Molecular Formula
C4H4N2O2
Molecular Weight
112.09
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Pyrazole-4-carboxylic acid

4-Carboxypyrazole is a member of pyrazoles.

CAS Number37718-11-9
PubChem CID3015937
IUPAC Name1H-pyrazole-4-carboxylic acid
Molecular FormulaC4H4N2O2
Molecular Weight112.09
XLogP-0.3
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity104
SMILES
C1=C(C=NN1)C(=O)O
InChI
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
InChIKey
IMBBXSASDSZJSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrazole-4-carboxylic acid
CAS: 37718-11-9
CID: 3015937
Formula: C4H4N2O2
MW: 112.09
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight112.09
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass112.027277375
Monoisotopic Mass112.027277375
Topological Polar Surface Area66 Ų
Heavy Atom Count8
Formal Charge0
Complexity104
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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