4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid

C13H10N4O3 — CID 59477952

IUPAC4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyYFYFLKNBDKJQGS-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.40
Rot. Bonds3

About 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid

4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid (PubChem CID 59477952) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
PubChem CID59477952
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyYFYFLKNBDKJQGS-UHFFFAOYSA-N
XLogP1.40
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid (CID 59477952) is 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid is CC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The InChIKey is YFYFLKNBDKJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 59477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).