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

C123H107Cl3F4N12O13 — CID 157174770

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (PubChem CID 157174770) has the molecular formula C123H107Cl3F4N12O13 and a molecular weight of 2143.63 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
• PubChem CID: 157174770
• Molecular Formula: C123H107Cl3F4N12O13
• Molecular Weight: 2143.63 g/mol
• Exact Mass: 2140.71
• IUPAC Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
• SMILES: Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1
• InChI: InChI=1S/C22H22N2O2.C21H19FN2O3.C20H16Cl2N2O2.C20H17ClN2O2.C20H16F2N2O2.C20H17FN2O2/c1-14-8-17(13-25)11-19(9-14)22(26)7-6-20-12-21(24-23-20)18-5-4-15(2)16(3)10-18;1-13-6-15(12-26)8-16(7-13)21(27)5-3-17-10-20(24-23-17)18-4-2-14(11-25)9-19(18)22;1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14;1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15;1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14;1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15/h4-12,25H,13H2,1-3H3,(H,23,24);2-10,25-26H,11-12H2,1H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);2-11,24H,12H2,1H3,(H,22,23);2-10,25H,11H2,1H3,(H,23,24);2-11,24H,12H2,1H3,(H,22,23)/b7-6+;2*5-3+;7-6+;5-3+;7-6+
• InChIKey: ANWNKHSYCLNSEL-NXDBXWRYSA-N
• XLogP: 25.27
• TPSA: 416.11 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.63
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (CID 157174770) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-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)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1.

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

The InChIKey is ANWNKHSYCLNSEL-NXDBXWRYSA-N. The full InChI is InChI=1S/C22H22N2O2.C21H19FN2O3.C20H16Cl2N2O2.C20H17ClN2O2.C20H16F2N2O2.C20H17FN2O2/c1-14-8-17(13-25)11-19(9-14)22(26)7-6-20-12-21(24-23-20)18-5-4-15(2)16(3)10-18;1-13-6-15(12-26)8-16(7-13)21(27)5-3-17-10-20(24-23-17)18-4-2-14(11-25)9-19(18)22;1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14;1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15;1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14;1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15/h4-12,25H,13H2,1-3H3,(H,23,24);2-10,25-26H,11-12H2,1H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);2-11,24H,12H2,1H3,(H,22,23);2-10,25H,11H2,1H3,(H,23,24);2-11,24H,12H2,1H3,(H,22,23)/b7-6+;2*5-3+;7-6+;5-3+;7-6+.

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

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one has a molecular weight of 2143.63 g/mol, XLogP of 25.27, 31 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 157174770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).