3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid

C16H17ClN2O2 — CID 61273228

IUPAC3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCCC2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-12-6-4-5-11(9-12)15-14(16(20)21)10-19(18-15)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,20,21)
InChIKeyYPSGLKMJVINRMV-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.41
Rot. Bonds3

About 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid

3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid (PubChem CID 61273228) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid
PubChem CID61273228
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCCC2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-12-6-4-5-11(9-12)15-14(16(20)21)10-19(18-15)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,20,21)
InChIKeyYPSGLKMJVINRMV-UHFFFAOYSA-N
XLogP4.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid (CID 61273228) is 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid is O=C(O)c1cn(C2CCCCC2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid?
The InChIKey is YPSGLKMJVINRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-12-6-4-5-11(9-12)15-14(16(20)21)10-19(18-15)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,20,21).
What are the key properties of 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid?
3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid has a molecular weight of 304.78 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61273228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).