1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid

C13H12N2O4 — CID 2345078

IUPAC1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)CCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H12N2O4/c16-11(17)6-7-15-8-10(13(18)19)12(14-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,18,19)
InChIKeyYXWLRLQITVZKOD-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.72
Rot. Bonds5

About 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid

1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid (PubChem CID 2345078) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
PubChem CID2345078
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)CCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H12N2O4/c16-11(17)6-7-15-8-10(13(18)19)12(14-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,18,19)
InChIKeyYXWLRLQITVZKOD-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid (CID 2345078) is 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid is O=C(O)CCn1cc(C(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid?
The InChIKey is YXWLRLQITVZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11(17)6-7-15-8-10(13(18)19)12(14-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid?
1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-3-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).