(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-(3,4-dimethylphenyl)-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

C117H95Cl3F4N12O7 — CID 159048299

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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 159048299) has the molecular formula C117H95Cl3F4N12O7 and a molecular weight of 1963.47 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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 159048299
• Molecular Formula: C117H95Cl3F4N12O7
• Molecular Weight: 1963.47 g/mol
• Exact Mass: 1960.64
• 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-(3,4-dimethylphenyl)-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(C)c(C)c3)n[nH]2)cc1.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/C21H20N2O.C20H17FN2O2.C19H14Cl2N2O.C19H15ClN2O.C19H14F2N2O.C19H15FN2O/c1-14-4-7-17(8-5-14)21(24)11-10-19-13-20(23-22-19)18-9-6-15(2)16(3)12-18;1-13-2-5-15(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/h4-13H,1-3H3,(H,22,23);2-11,24H,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)/b11-10+;2*9-7+;11-10+;9-7+;11-10+
• InChIKey: JWXXFTRMJCLHGT-WAHZOURNSA-N
• XLogP: 28.31
• TPSA: 294.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1963.47
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 159048299) 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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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(C)c(C)c3)n[nH]2)cc1.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-(3,4-dimethylphenyl)-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 JWXXFTRMJCLHGT-WAHZOURNSA-N. The full InChI is InChI=1S/C21H20N2O.C20H17FN2O2.C19H14Cl2N2O.C19H15ClN2O.C19H14F2N2O.C19H15FN2O/c1-14-4-7-17(8-5-14)21(24)11-10-19-13-20(23-22-19)18-9-6-15(2)16(3)12-18;1-13-2-5-15(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/h4-13H,1-3H3,(H,22,23);2-11,24H,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)/b11-10+;2*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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 1963.47 g/mol, XLogP of 28.31, 25 rotatable bonds, 7 hydrogen bond donors, and 13 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-(3,4-dimethylphenyl)-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 159048299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).