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

C16H18N2O5 — CID 2389022

IUPAC3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIInChI=1S/C16H18N2O5/c1-23-13-5-2-11(3-6-13)16-12(4-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyWRQOUZFFKJRFGI-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.05
Rot. Bonds8

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

3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 2389022) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
PubChem CID2389022
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIInChI=1S/C16H18N2O5/c1-23-13-5-2-11(3-6-13)16-12(4-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyWRQOUZFFKJRFGI-UHFFFAOYSA-N
XLogP2.05
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)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-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid (CID 2389022) is 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid is COc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is WRQOUZFFKJRFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-13-5-2-11(3-6-13)16-12(4-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 2389022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).