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

C101H91FN10O9 — CID 158661784

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 158661784) has the molecular formula C101H91FN10O9 and a molecular weight of 1607.90 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 158661784
• Molecular Formula: C101H91FN10O9
• Molecular Weight: 1607.90 g/mol
• Exact Mass: 1606.70
• IUPAC Name: (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)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)c(CO)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1
• InChI: InChI=1S/C21H20N2O3.C21H20N2O.C20H17FN2O2.C20H18N2O2.C19H16N2O/c1-14-2-4-15(5-3-14)21(26)9-8-19-11-20(23-22-19)16-6-7-17(12-24)18(10-16)13-25;1-14-4-7-17(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;1-14-2-6-17(7-3-14)20(24)11-10-18-12-19(22-21-18)16-8-4-15(13-23)5-9-16;1-14-7-9-16(10-8-14)19(22)12-11-17-13-18(21-20-17)15-5-3-2-4-6-15/h2-11,24-25H,12-13H2,1H3,(H,22,23);4-13H,1-3H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22);2-13H,1H3,(H,20,21)/b9-8+;11-10+;9-7+;11-10+;12-11+
• InChIKey: ICVPQGVYUXDQBY-WZZXSESVSA-N
• XLogP: 20.13
• TPSA: 309.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.90
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 158661784) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)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)c(CO)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1.

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

The InChIKey is ICVPQGVYUXDQBY-WZZXSESVSA-N. The full InChI is InChI=1S/C21H20N2O3.C21H20N2O.C20H17FN2O2.C20H18N2O2.C19H16N2O/c1-14-2-4-15(5-3-14)21(26)9-8-19-11-20(23-22-19)16-6-7-17(12-24)18(10-16)13-25;1-14-4-7-17(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;1-14-2-6-17(7-3-14)20(24)11-10-18-12-19(22-21-18)16-8-4-15(13-23)5-9-16;1-14-7-9-16(10-8-14)19(22)12-11-17-13-18(21-20-17)15-5-3-2-4-6-15/h2-11,24-25H,12-13H2,1H3,(H,22,23);4-13H,1-3H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22);2-13H,1H3,(H,20,21)/b9-8+;11-10+;9-7+;11-10+;12-11+.

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 1607.90 g/mol, XLogP of 20.13, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 158661784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).