1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid

C8H12N2O2 — CID 3157470

IUPAC1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5H,1-3H3,(H,11,12)
InChIKeyFJPHBZNCWOYBDN-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.24
Rot. Bonds2

About 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid

1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 3157470) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID3157470
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5H,1-3H3,(H,11,12)
InChIKeyFJPHBZNCWOYBDN-UHFFFAOYSA-N
XLogP1.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3-propan-2-ylpyrazole-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 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid (CID 3157470) is 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid is CC(C)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is FJPHBZNCWOYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5H,1-3H3,(H,11,12).
What are the key properties of 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 3157470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).