3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid

C12H15N3O2 — CID 166528881

IUPAC3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(CC2CCCCC2)n1
InChIInChI=1S/C12H15N3O2/c13-7-10-6-11(12(16)17)15(14-10)8-9-4-2-1-3-5-9/h6,9H,1-5,8H2,(H,16,17)
InChIKeyCPLZEPCFUKOHKA-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.03
Rot. Bonds3

About 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid

3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid (PubChem CID 166528881) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid
PubChem CID166528881
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(CC2CCCCC2)n1
InChIInChI=1S/C12H15N3O2/c13-7-10-6-11(12(16)17)15(14-10)8-9-4-2-1-3-5-9/h6,9H,1-5,8H2,(H,16,17)
InChIKeyCPLZEPCFUKOHKA-UHFFFAOYSA-N
XLogP2.03
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid (CID 166528881) is 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid is N#Cc1cc(C(=O)O)n(CC2CCCCC2)n1.
What is the InChIKey of 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is CPLZEPCFUKOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-7-10-6-11(12(16)17)15(14-10)8-9-4-2-1-3-5-9/h6,9H,1-5,8H2,(H,16,17).
What are the key properties of 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid?
3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).