(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

C19H15FN2O2 — CID 122414069

IUPAC(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1
InChIInChI=1S/C19H15FN2O2/c20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,21,22)/b9-7+
InChIKeyADJVYMHVIRSEFR-VQHVLOKHSA-N
MW322.34 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 122414069) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID122414069
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1
InChIInChI=1S/C19H15FN2O2/c20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,21,22)/b9-7+
InChIKeyADJVYMHVIRSEFR-VQHVLOKHSA-N
XLogP3.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one 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)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (CID 122414069) is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1.
What is the InChIKey of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is ADJVYMHVIRSEFR-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,21,22)/b9-7+.
What are the key properties of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 322.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 122414069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).