4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid

C11H8N4O2 — CID 2451195

IUPAC4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
SMILESN#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C11H8N4O2/c12-5-8-6-14-15(10(8)13)9-3-1-7(2-4-9)11(16)17/h1-4,6H,13H2,(H,16,17)
InChIKeyKAQCYGLIMDDYKW-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.02
Rot. Bonds2

About 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid

4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid (PubChem CID 2451195) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
PubChem CID2451195
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
SMILESN#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C11H8N4O2/c12-5-8-6-14-15(10(8)13)9-3-1-7(2-4-9)11(16)17/h1-4,6H,13H2,(H,16,17)
InChIKeyKAQCYGLIMDDYKW-UHFFFAOYSA-N
XLogP1.02
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid (CID 2451195) is 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid is N#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N.
What is the InChIKey of 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The InChIKey is KAQCYGLIMDDYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-5-8-6-14-15(10(8)13)9-3-1-7(2-4-9)11(16)17/h1-4,6H,13H2,(H,16,17).
What are the key properties of 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid has a molecular weight of 228.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 2451195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).