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

C21H19FN2O2 — CID 122414153

IUPAC(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1C
InChIInChI=1S/C21H19FN2O2/c1-13-3-5-16(9-14(13)2)21(26)8-6-17-11-20(24-23-17)18-7-4-15(12-25)10-19(18)22/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+
InChIKeyHEYZHJCUICBWPU-SOFGYWHQSA-N
MW350.39 g/mol
LogP4.22
Rot. Bonds5

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

(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414153) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414153
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1C
InChIInChI=1S/C21H19FN2O2/c1-13-3-5-16(9-14(13)2)21(26)8-6-17-11-20(24-23-17)18-7-4-15(12-25)10-19(18)22/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+
InChIKeyHEYZHJCUICBWPU-SOFGYWHQSA-N
XLogP4.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-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)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414153) is (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1C.
What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is HEYZHJCUICBWPU-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-13-3-5-16(9-14(13)2)21(26)8-6-17-11-20(24-23-17)18-7-4-15(12-25)10-19(18)22/h3-11,25H,12H2,1-2H3,(H,23,24)/b8-6+.
What are the key properties of (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 350.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).