3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid

C15H15ClN2O4 — CID 2389019

IUPAC3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c16-12-4-1-10(2-5-12)15-11(3-6-13(19)20)9-18(17-15)8-7-14(21)22/h1-2,4-5,9H,3,6-8H2,(H,19,20)(H,21,22)
InChIKeyDGDORKIUZQYMPG-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.70
Rot. Bonds7

About 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid

3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid (PubChem CID 2389019) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
PubChem CID2389019
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c16-12-4-1-10(2-5-12)15-11(3-6-13(19)20)9-18(17-15)8-7-14(21)22/h1-2,4-5,9H,3,6-8H2,(H,19,20)(H,21,22)
InChIKeyDGDORKIUZQYMPG-UHFFFAOYSA-N
XLogP2.70
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic 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-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid (CID 2389019) is 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is DGDORKIUZQYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c16-12-4-1-10(2-5-12)15-11(3-6-13(19)20)9-18(17-15)8-7-14(21)22/h1-2,4-5,9H,3,6-8H2,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid?
3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 322.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 2389019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).