3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid

C17H20N2O4 — CID 134156629

IUPAC3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cn(-c2cccc(C(=O)O)c2)nc1CC(C)C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)14-10-19(18-15(14)8-11(2)3)13-7-5-6-12(9-13)16(20)21/h5-7,9-11H,4,8H2,1-3H3,(H,20,21)
InChIKeyUSPGRXMRURFQAJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid

3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid (PubChem CID 134156629) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid
PubChem CID134156629
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cn(-c2cccc(C(=O)O)c2)nc1CC(C)C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)14-10-19(18-15(14)8-11(2)3)13-7-5-6-12(9-13)16(20)21/h5-7,9-11H,4,8H2,1-3H3,(H,20,21)
InChIKeyUSPGRXMRURFQAJ-UHFFFAOYSA-N
XLogP2.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic 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-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid (CID 134156629) is 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid is CCOC(=O)c1cn(-c2cccc(C(=O)O)c2)nc1CC(C)C.
What is the InChIKey of 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid?
The InChIKey is USPGRXMRURFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-17(22)14-10-19(18-15(14)8-11(2)3)13-7-5-6-12(9-13)16(20)21/h5-7,9-11H,4,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid?
3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxycarbonyl-3-(2-methylpropyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 134156629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).