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

C99H81ClF6N10O6 — CID 159958642

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 159958642) has the molecular formula C99H81ClF6N10O6 and a molecular weight of 1656.24 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
• PubChem CID: 159958642
• Molecular Formula: C99H81ClF6N10O6
• Molecular Weight: 1656.24 g/mol
• Exact Mass: 1654.59
• IUPAC Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1C
• InChI: InChI=1S/C21H19FN2O.C20H16F2N2O2.C20H18N2O.C19H14ClFN2O.C19H14F2N2O/c1-13-4-8-18(19(22)10-13)21(25)9-7-17-12-20(24-23-17)16-6-5-14(2)15(3)11-16;1-12-2-5-16(17(21)8-12)20(26)7-4-14-10-19(24-23-14)15-6-3-13(11-25)9-18(15)22;1-14-8-9-17(12-15(14)2)20(23)11-10-18-13-19(22-21-18)16-6-4-3-5-7-16;2*1-12-2-8-16(17(21)10-12)19(24)9-7-15-11-18(23-22-15)13-3-5-14(20)6-4-13/h4-12H,1-3H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);3-13H,1-2H3,(H,21,22);2*2-11H,1H3,(H,22,23)/b9-7+;7-4+;11-10+;2*9-7+
• InChIKey: ODAPXMXZWJTVFF-LUOGIWCGSA-N
• XLogP: 23.31
• TPSA: 248.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.24
LogP ≤ 5	23.31
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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 159958642) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1C.

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

The InChIKey is ODAPXMXZWJTVFF-LUOGIWCGSA-N. The full InChI is InChI=1S/C21H19FN2O.C20H16F2N2O2.C20H18N2O.C19H14ClFN2O.C19H14F2N2O/c1-13-4-8-18(19(22)10-13)21(25)9-7-17-12-20(24-23-17)16-6-5-14(2)15(3)11-16;1-12-2-5-16(17(21)8-12)20(26)7-4-14-10-19(24-23-14)15-6-3-13(11-25)9-18(15)22;1-14-8-9-17(12-15(14)2)20(23)11-10-18-13-19(22-21-18)16-6-4-3-5-7-16;2*1-12-2-8-16(17(21)10-12)19(24)9-7-15-11-18(23-22-15)13-3-5-14(20)6-4-13/h4-12H,1-3H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);3-13H,1-2H3,(H,21,22);2*2-11H,1H3,(H,22,23)/b9-7+;7-4+;11-10+;2*9-7+.

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 1656.24 g/mol, XLogP of 23.31, 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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(3,4-dimethylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 159958642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).