3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid

C18H29N3O2 — CID 45270725

IUPAC3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CC2CCCCC2)CC2CCCCC2)n[nH]1
InChIInChI=1S/C18H29N3O2/c22-18(23)16-11-17(20-19-16)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h11,14-15H,1-10,12-13H2,(H,19,20)(H,22,23)
InChIKeyWXGQJQOYLWEFQC-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.07
Rot. Bonds6

About 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid

3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 45270725) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID45270725
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CC2CCCCC2)CC2CCCCC2)n[nH]1
InChIInChI=1S/C18H29N3O2/c22-18(23)16-11-17(20-19-16)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h11,14-15H,1-10,12-13H2,(H,19,20)(H,22,23)
InChIKeyWXGQJQOYLWEFQC-UHFFFAOYSA-N
XLogP4.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-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-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid (CID 45270725) is 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(CC2CCCCC2)CC2CCCCC2)n[nH]1.
What is the InChIKey of 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WXGQJQOYLWEFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c22-18(23)16-11-17(20-19-16)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h11,14-15H,1-10,12-13H2,(H,19,20)(H,22,23).
What are the key properties of 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyclohexylmethyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45270725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).