3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid

C14H22N2O2 — CID 61270272

IUPAC3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCCCC2)cc1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-14(2,3)12-11(13(17)18)9-16(15-12)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyDBFZUNJRNXZDJA-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.38
Rot. Bonds2

About 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid

3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid (PubChem CID 61270272) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid
PubChem CID61270272
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCCCC2)cc1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-14(2,3)12-11(13(17)18)9-16(15-12)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyDBFZUNJRNXZDJA-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid (CID 61270272) is 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid is CC(C)(C)c1nn(C2CCCCC2)cc1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid?
The InChIKey is DBFZUNJRNXZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)12-11(13(17)18)9-16(15-12)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid?
3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61270272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).