3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid

C17H20N2O2 — CID 117457936

IUPAC3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(-n2nccc2C2CC2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,11-16(20)21)13-5-7-14(8-6-13)19-15(9-10-18-19)12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyQPSGODFIXCNOGR-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.50
Rot. Bonds5

About 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid

3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid (PubChem CID 117457936) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid
PubChem CID117457936
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(-n2nccc2C2CC2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,11-16(20)21)13-5-7-14(8-6-13)19-15(9-10-18-19)12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyQPSGODFIXCNOGR-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic 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-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid (CID 117457936) is 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(-n2nccc2C2CC2)cc1.
What is the InChIKey of 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is QPSGODFIXCNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,11-16(20)21)13-5-7-14(8-6-13)19-15(9-10-18-19)12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid?
3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117457936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).