1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid

C13H22N2O2 — CID 95453937

IUPAC1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESCC(C)CCn1nc(C(=O)O)cc1CC(C)C
InChIInChI=1S/C13H22N2O2/c1-9(2)5-6-15-11(7-10(3)4)8-12(14-15)13(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyYDVPTBBRBXYOTF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.83
Rot. Bonds6

About 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid

1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid (PubChem CID 95453937) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
PubChem CID95453937
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESCC(C)CCn1nc(C(=O)O)cc1CC(C)C
InChIInChI=1S/C13H22N2O2/c1-9(2)5-6-15-11(7-10(3)4)8-12(14-15)13(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyYDVPTBBRBXYOTF-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-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

Related Compounds

1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82286953
5-(2-methylpropyl)-1-propylpyrazole-3-carboxamide
CID 66958846
5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 136574698
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
1-(2-methylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82089543
1-(3,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093379
1-(2,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093375
1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217375
1-ethyl-5-(2-methylpropoxy)pyrazole-3-carboxylic acid
CID 129452326
1-ethyl-5-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
CID 117217373
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
CID 55071202

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid (CID 95453937) is 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid is CC(C)CCn1nc(C(=O)O)cc1CC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The InChIKey is YDVPTBBRBXYOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)5-6-15-11(7-10(3)4)8-12(14-15)13(16)17/h8-10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 95453937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).