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

C129H119Cl3F4N12O19 — CID 158148587

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 158148587) has the molecular formula C129H119Cl3F4N12O19 and a molecular weight of 2323.79 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
• PubChem CID: 158148587
• Molecular Formula: C129H119Cl3F4N12O19
• Molecular Weight: 2323.79 g/mol
• Exact Mass: 2320.77
• IUPAC Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
• SMILES: COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1CO
• InChI: InChI=1S/C23H24N2O3.C22H21FN2O4.C21H18Cl2N2O3.C21H19ClN2O3.C21H18F2N2O3.C21H19FN2O3/c1-14-5-6-17(9-15(14)2)21-12-20(24-25-21)7-8-22(27)18-10-16(3)23(28-4)19(11-18)13-26;1-13-7-15(9-16(12-27)22(13)29-2)21(28)6-4-17-10-20(25-24-17)18-5-3-14(11-26)8-19(18)23;1-12-7-14(8-15(11-26)21(12)28-2)20(27)6-4-16-10-19(25-24-16)13-3-5-17(22)18(23)9-13;1-13-9-15(10-16(12-25)21(13)27-2)20(26)8-7-18-11-19(24-23-18)14-3-5-17(22)6-4-14;1-12-7-14(8-15(11-26)21(12)28-2)20(27)6-4-16-10-19(25-24-16)13-3-5-17(22)18(23)9-13;1-13-9-15(10-16(12-25)21(13)27-2)20(26)8-7-18-11-19(24-23-18)14-3-5-17(22)6-4-14/h5-12,26H,13H2,1-4H3,(H,24,25);3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-10,26H,11H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);3-10,26H,11H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24)/b8-7+;2*6-4+;8-7+;6-4+;8-7+
• InChIKey: FUUXFQMDUMTTBA-MXYXJICUSA-N
• XLogP: 25.32
• TPSA: 471.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2323.79
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 158148587) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1CO.COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1CO.

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

The InChIKey is FUUXFQMDUMTTBA-MXYXJICUSA-N. The full InChI is InChI=1S/C23H24N2O3.C22H21FN2O4.C21H18Cl2N2O3.C21H19ClN2O3.C21H18F2N2O3.C21H19FN2O3/c1-14-5-6-17(9-15(14)2)21-12-20(24-25-21)7-8-22(27)18-10-16(3)23(28-4)19(11-18)13-26;1-13-7-15(9-16(12-27)22(13)29-2)21(28)6-4-17-10-20(25-24-17)18-5-3-14(11-26)8-19(18)23;1-12-7-14(8-15(11-26)21(12)28-2)20(27)6-4-16-10-19(25-24-16)13-3-5-17(22)18(23)9-13;1-13-9-15(10-16(12-25)21(13)27-2)20(26)8-7-18-11-19(24-23-18)14-3-5-17(22)6-4-14;1-12-7-14(8-15(11-26)21(12)28-2)20(27)6-4-16-10-19(25-24-16)13-3-5-17(22)18(23)9-13;1-13-9-15(10-16(12-25)21(13)27-2)20(26)8-7-18-11-19(24-23-18)14-3-5-17(22)6-4-14/h5-12,26H,13H2,1-4H3,(H,24,25);3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-10,26H,11H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);3-10,26H,11H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24)/b8-7+;2*6-4+;8-7+;6-4+;8-7+.

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 2323.79 g/mol, XLogP of 25.32, 37 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 158148587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).