(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one

C26H21FN2O5S2 — CID 170987795

IUPAC(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H21FN2O5S2/c1-35(31,32)23-12-3-18(4-13-23)25(30)16-7-20-17-29(22-10-8-21(27)9-11-22)28-26(20)19-5-14-24(15-6-19)36(2,33)34/h3-17H,1-2H3/b16-7+
InChIKeyTYRSCFOYTGPAIE-FRKPEAEDSA-N
MW524.60 g/mol
LogP4.38
Rot. Bonds7

About (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 170987795) has the molecular formula C26H21FN2O5S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID170987795
Molecular FormulaC26H21FN2O5S2
Molecular Weight524.60 g/mol
Exact Mass524.09
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H21FN2O5S2/c1-35(31,32)23-12-3-18(4-13-23)25(30)16-7-20-17-29(22-10-8-21(27)9-11-22)28-26(20)19-5-14-24(15-6-19)36(2,33)34/h3-17H,1-2H3/b16-7+
InChIKeyTYRSCFOYTGPAIE-FRKPEAEDSA-N
XLogP4.38
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)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)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 170987795) is (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is TYRSCFOYTGPAIE-FRKPEAEDSA-N. The full InChI is InChI=1S/C26H21FN2O5S2/c1-35(31,32)23-12-3-18(4-13-23)25(30)16-7-20-17-29(22-10-8-21(27)9-11-22)28-26(20)19-5-14-24(15-6-19)36(2,33)34/h3-17H,1-2H3/b16-7+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 524.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 170987795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).