4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid

C14H15N3O4 — CID 58874955

IUPAC4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(NC(C)=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O4/c1-9(18)15-12-8-17(16-13(12)14(19)20)7-10-3-5-11(21-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyIRTUZZNDWPSAES-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.60
Rot. Bonds5

About 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid

4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 58874955) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID58874955
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(NC(C)=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O4/c1-9(18)15-12-8-17(16-13(12)14(19)20)7-10-3-5-11(21-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyIRTUZZNDWPSAES-UHFFFAOYSA-N
XLogP1.60
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (CID 58874955) is 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid is COc1ccc(Cn2cc(NC(C)=O)c(C(=O)O)n2)cc1.
What is the InChIKey of 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is IRTUZZNDWPSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(18)15-12-8-17(16-13(12)14(19)20)7-10-3-5-11(21-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58874955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).