2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid

C13H12N2O4 — CID 974440

IUPAC2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nn(CC(=O)O)cc2C=O)cc1
InChIInChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyXHRPYZQGFKYPRQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.46
Rot. Bonds5

About 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid

2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid (PubChem CID 974440) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
PubChem CID974440
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nn(CC(=O)O)cc2C=O)cc1
InChIInChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyXHRPYZQGFKYPRQ-UHFFFAOYSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.46
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 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid (CID 974440) is 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid is COc1ccc(-c2nn(CC(=O)O)cc2C=O)cc1.
What is the InChIKey of 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid?
The InChIKey is XHRPYZQGFKYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid?
2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 974440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).