3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal

C12H9FN2O — CID 169460176

IUPAC3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal
SMILESO=CC=Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FN2O/c13-11-3-5-12(6-4-11)15-9-10(8-14-15)2-1-7-16/h1-9H
InChIKeyBBAZPFYHIPCMAU-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.22
Rot. Bonds3

About 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal

3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal (PubChem CID 169460176) has the molecular formula C12H9FN2O and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal
PubChem CID169460176
Molecular FormulaC12H9FN2O
Molecular Weight216.22 g/mol
Exact Mass216.07
IUPAC Name3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal
SMILESO=CC=Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FN2O/c13-11-3-5-12(6-4-11)15-9-10(8-14-15)2-1-7-16/h1-9H
InChIKeyBBAZPFYHIPCMAU-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal 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 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal?
The IUPAC name of 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal (CID 169460176) is 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal.
What is the SMILES notation for 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal?
The canonical SMILES for 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal is O=CC=Cc1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal?
The InChIKey is BBAZPFYHIPCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c13-11-3-5-12(6-4-11)15-9-10(8-14-15)2-1-7-16/h1-9H.
What are the key properties of 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal?
3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal has a molecular weight of 216.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 169460176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).