1-(4-formylphenyl)pyrazole-3-carboxylic acid

C11H8N2O3 — CID 165460673

IUPAC1-(4-formylphenyl)pyrazole-3-carboxylic acid
SMILESO=Cc1ccc(-n2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C11H8N2O3/c14-7-8-1-3-9(4-2-8)13-6-5-10(12-13)11(15)16/h1-7H,(H,15,16)
InChIKeyKOIJWOUDSBZDMD-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.38
Rot. Bonds3

About 1-(4-formylphenyl)pyrazole-3-carboxylic acid

1-(4-formylphenyl)pyrazole-3-carboxylic acid (PubChem CID 165460673) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-(4-formylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-formylphenyl)pyrazole-3-carboxylic acid
PubChem CID165460673
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name1-(4-formylphenyl)pyrazole-3-carboxylic acid
SMILESO=Cc1ccc(-n2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C11H8N2O3/c14-7-8-1-3-9(4-2-8)13-6-5-10(12-13)11(15)16/h1-7H,(H,15,16)
InChIKeyKOIJWOUDSBZDMD-UHFFFAOYSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-(3-iodophenyl)pyrazole-3-carboxylic acid
CID 28977651
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-(5-chloro-3-pyridinyl)pyrazole-3-carboxylic acid
CID 164644778
1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
CID 169339917
1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 144880427
1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-phenylpyrazole-3-carbonyl isocyanate
CID 103512953
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid
CID 69191373

Frequently Asked Questions

What is the IUPAC name of 1-(4-formylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-formylphenyl)pyrazole-3-carboxylic acid (CID 165460673) is 1-(4-formylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-formylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-formylphenyl)pyrazole-3-carboxylic acid is O=Cc1ccc(-n2ccc(C(=O)O)n2)cc1.
What is the InChIKey of 1-(4-formylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is KOIJWOUDSBZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-7-8-1-3-9(4-2-8)13-6-5-10(12-13)11(15)16/h1-7H,(H,15,16).
What are the key properties of 1-(4-formylphenyl)pyrazole-3-carboxylic acid?
1-(4-formylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 165460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).