1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid

C18H12N2O2 — CID 53356290

IUPAC1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C18H12N2O2/c21-18(22)16-13-19-20(15-9-5-2-6-10-15)17(16)12-11-14-7-3-1-4-8-14/h1-10,13H,(H,21,22)
InChIKeyPPSSYYURLZUJRY-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.97
Rot. Bonds2

About 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid

1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid (PubChem CID 53356290) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid
PubChem CID53356290
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C18H12N2O2/c21-18(22)16-13-19-20(15-9-5-2-6-10-15)17(16)12-11-14-7-3-1-4-8-14/h1-10,13H,(H,21,22)
InChIKeyPPSSYYURLZUJRY-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
1-phenyl-5-pyridin-4-ylpyrazole-4-carboxylic acid
CID 20855127
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
5-benzamido-1-phenylpyrazole-4-carboxylic acid
CID 16638016
1-phenyl-5-(piperidin-1-ylmethyl)pyrazole-4-carboxylic acid
CID 82187880
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
1,4-diphenyl-5-(2-phenylethynyl)triazole
CID 135009100
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90549430

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid (CID 53356290) is 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid?
The InChIKey is PPSSYYURLZUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c21-18(22)16-13-19-20(15-9-5-2-6-10-15)17(16)12-11-14-7-3-1-4-8-14/h1-10,13H,(H,21,22).
What are the key properties of 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid?
1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 53356290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).