(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

C₉₆H₇₅Cl₃F₄N₁₀O₆ — CID 159468858

About (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 159468858) has the molecular formula C₉₆H₇₅Cl₃F₄N₁₀O₆ and a molecular weight of 1647.07 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 159468858
• Molecular Formula: C₉₆H₇₅Cl₃F₄N₁₀O₆
• Molecular Weight: 1647.07 g/mol
• Exact Mass: 1644.49
• IUPAC Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1
• InChI: InChI=1S/C20H17FN2O2.C19H14Cl2N2O.C19H15ClN2O.C19H14F2N2O.C19H15FN2O/c1-13-2-5-15(6-3-13)20(25)9-7-16-11-19(23-22-16)17-8-4-14(12-24)10-18(17)21;1-12-2-4-13(5-3-12)19(24)9-7-15-11-18(23-22-15)14-6-8-16(20)17(21)10-14;1-13-2-4-15(5-3-13)19(23)11-10-17-12-18(22-21-17)14-6-8-16(20)9-7-14;1-12-2-4-13(5-3-12)19(24)9-7-15-11-18(23-22-15)14-6-8-16(20)17(21)10-14;1-13-2-4-15(5-3-13)19(23)11-10-17-12-18(22-21-17)14-6-8-16(20)9-7-14/h2-11,24H,12H2,1H3,(H,22,23);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b2*9-7+;11-10+;9-7+;11-10+
• InChIKey: LVNNSPQOTUHMGQ-XFPWCVGRSA-N
• XLogP: 23.42
• TPSA: 248.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.07
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 159468858) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1.

What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?

The InChIKey is LVNNSPQOTUHMGQ-XFPWCVGRSA-N. The full InChI is InChI=1S/C20H17FN2O2.C19H14Cl2N2O.C19H15ClN2O.C19H14F2N2O.C19H15FN2O/c1-13-2-5-15(6-3-13)20(25)9-7-16-11-19(23-22-16)17-8-4-14(12-24)10-18(17)21;1-12-2-4-13(5-3-12)19(24)9-7-15-11-18(23-22-15)14-6-8-16(20)17(21)10-14;1-13-2-4-15(5-3-13)19(23)11-10-17-12-18(22-21-17)14-6-8-16(20)9-7-14;1-12-2-4-13(5-3-12)19(24)9-7-15-11-18(23-22-15)14-6-8-16(20)17(21)10-14;1-13-2-4-15(5-3-13)19(23)11-10-17-12-18(22-21-17)14-6-8-16(20)9-7-14/h2-11,24H,12H2,1H3,(H,22,23);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b2*9-7+;11-10+;9-7+;11-10+.

What are the key properties of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 1647.07 g/mol, XLogP of 23.42, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 159468858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159468858 — identifiers, structure, computed properties (public domain)

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