2-(5-formyl-1H-pyrazol-4-yl)benzoic acid

C11H8N2O3 — CID 89326233

IUPAC2-(5-formyl-1H-pyrazol-4-yl)benzoic acid
SMILESO=Cc1[nH]ncc1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8N2O3/c14-6-10-9(5-12-13-10)7-3-1-2-4-8(7)11(15)16/h1-6H,(H,12,13)(H,15,16)
InChIKeyYGBGKPGHZJFDJK-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.59
Rot. Bonds3

About 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid

2-(5-formyl-1H-pyrazol-4-yl)benzoic acid (PubChem CID 89326233) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-formyl-1H-pyrazol-4-yl)benzoic acid
PubChem CID89326233
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name2-(5-formyl-1H-pyrazol-4-yl)benzoic acid
SMILESO=Cc1[nH]ncc1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8N2O3/c14-6-10-9(5-12-13-10)7-3-1-2-4-8(7)11(15)16/h1-6H,(H,12,13)(H,15,16)
InChIKeyYGBGKPGHZJFDJK-UHFFFAOYSA-N
XLogP1.59
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
4-(2-methoxyphenyl)-1H-pyrazole-5-carbaldehyde
CID 105422977
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
5-(2-bromophenyl)-1H-pyrazole-4-carboxylic acid
CID 22831680
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
CID 174755890
formic acid;phthalic acid
CID 159829564
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
4-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83637973
2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
CID 56604542

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid (CID 89326233) is 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid is O=Cc1[nH]ncc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is YGBGKPGHZJFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-6-10-9(5-12-13-10)7-3-1-2-4-8(7)11(15)16/h1-6H,(H,12,13)(H,15,16).
What are the key properties of 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid?
2-(5-formyl-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 216.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 89326233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).