(E)-4-pyrazol-1-ylbut-2-enoic acid

C7H8N2O2 — CID 60703809

IUPAC(E)-4-pyrazol-1-ylbut-2-enoic acid
SMILESO=C(O)/C=C/Cn1cccn1
InChIInChI=1S/C7H8N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h1-4,6H,5H2,(H,10,11)/b3-1+
InChIKeyJCJGXPOJLPUEEU-HNQUOIGGSA-N
MW152.15 g/mol
LogP0.52
Rot. Bonds3

About (E)-4-pyrazol-1-ylbut-2-enoic acid

(E)-4-pyrazol-1-ylbut-2-enoic acid (PubChem CID 60703809) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is (E)-4-pyrazol-1-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-pyrazol-1-ylbut-2-enoic acid
PubChem CID60703809
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name(E)-4-pyrazol-1-ylbut-2-enoic acid
SMILESO=C(O)/C=C/Cn1cccn1
InChIInChI=1S/C7H8N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h1-4,6H,5H2,(H,10,11)/b3-1+
InChIKeyJCJGXPOJLPUEEU-HNQUOIGGSA-N
XLogP0.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-pyrazol-1-ylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-pyrazol-1-ylbut-2-enoic acid?
The IUPAC name of (E)-4-pyrazol-1-ylbut-2-enoic acid (CID 60703809) is (E)-4-pyrazol-1-ylbut-2-enoic acid.
What is the SMILES notation for (E)-4-pyrazol-1-ylbut-2-enoic acid?
The canonical SMILES for (E)-4-pyrazol-1-ylbut-2-enoic acid is O=C(O)/C=C/Cn1cccn1.
What is the InChIKey of (E)-4-pyrazol-1-ylbut-2-enoic acid?
The InChIKey is JCJGXPOJLPUEEU-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H8N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h1-4,6H,5H2,(H,10,11)/b3-1+.
What are the key properties of (E)-4-pyrazol-1-ylbut-2-enoic acid?
(E)-4-pyrazol-1-ylbut-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyrazol-1-ylbut-2-enoic acid is sourced from PubChem (CID 60703809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).