3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid

C12H10N2O4 — CID 18177264

IUPAC3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2nc(C=O)cc2C(=O)O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-11(12(16)17)6-8(7-15)13-14/h2-7H,1H3,(H,16,17)
InChIKeySRUCMCLLLLMHSQ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.39
Rot. Bonds4

About 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid

3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid (PubChem CID 18177264) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
PubChem CID18177264
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2nc(C=O)cc2C(=O)O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-11(12(16)17)6-8(7-15)13-14/h2-7H,1H3,(H,16,17)
InChIKeySRUCMCLLLLMHSQ-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid (CID 18177264) is 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid is COc1ccc(-n2nc(C=O)cc2C(=O)O)cc1.
What is the InChIKey of 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
The InChIKey is SRUCMCLLLLMHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-11(12(16)17)6-8(7-15)13-14/h2-7H,1H3,(H,16,17).
What are the key properties of 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid?
3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 18177264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).