1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid

C12H8N2O5 — CID 174412097

IUPAC1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid
SMILESO=Cc1cc(C(=O)O)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C12H8N2O5/c15-6-7-5-9(12(18)19)13-14(7)10-4-2-1-3-8(10)11(16)17/h1-6H,(H,16,17)(H,18,19)
InChIKeyHGMWAKKQASBOHS-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.08
Rot. Bonds4

About 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid

1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid (PubChem CID 174412097) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid
PubChem CID174412097
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid
SMILESO=Cc1cc(C(=O)O)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C12H8N2O5/c15-6-7-5-9(12(18)19)13-14(7)10-4-2-1-3-8(10)11(16)17/h1-6H,(H,16,17)(H,18,19)
InChIKeyHGMWAKKQASBOHS-UHFFFAOYSA-N
XLogP1.08
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82089543
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
formic acid;phthalic acid
CID 159829564
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
1-(2-ethylphenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362041
1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596
2-(5-amino-3-tert-butylpyrazol-1-yl)benzoic acid
CID 141134718
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
phthalic acid;silicic acid
CID 159320374
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid (CID 174412097) is 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid is O=Cc1cc(C(=O)O)nn1-c1ccccc1C(=O)O.
What is the InChIKey of 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid?
The InChIKey is HGMWAKKQASBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-6-7-5-9(12(18)19)13-14(7)10-4-2-1-3-8(10)11(16)17/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid?
1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid has a molecular weight of 260.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyphenyl)-5-formylpyrazole-3-carboxylic acid is sourced from PubChem (CID 174412097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).