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

C104H95ClF2N10O12 — CID 157299992

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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 157299992) has the molecular formula C104H95ClF2N10O12 and a molecular weight of 1750.41 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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 157299992
• Molecular Formula: C104H95ClF2N10O12
• Molecular Weight: 1750.41 g/mol
• Exact Mass: 1748.68
• 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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1CO.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)cc3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1
• InChI: InChI=1S/C22H22N2O2.C21H19FN2O3.C21H20N2O3.C20H17ClN2O2.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;1-14-10-16(11-17(13-24)21(14)26-2)20(25)9-8-18-12-19(23-22-18)15-6-4-3-5-7-15;2*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);3-12,24H,13H2,1-2H3,(H,22,23);2*2-11,24H,12H2,1H3,(H,22,23)/b7-6+;5-3+;9-8+;2*7-6+
• InChIKey: BBUAETKKMXNQQE-QPTFFDRASA-N
• XLogP: 19.92
• TPSA: 359.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.41
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 157299992) 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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-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-[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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1CO.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)cc3)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

The InChIKey is BBUAETKKMXNQQE-QPTFFDRASA-N. The full InChI is InChI=1S/C22H22N2O2.C21H19FN2O3.C21H20N2O3.C20H17ClN2O2.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;1-14-10-16(11-17(13-24)21(14)26-2)20(25)9-8-18-12-19(23-22-18)15-6-4-3-5-7-15;2*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);3-12,24H,13H2,1-2H3,(H,22,23);2*2-11,24H,12H2,1H3,(H,22,23)/b7-6+;5-3+;9-8+;2*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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 1750.41 g/mol, XLogP of 19.92, 27 rotatable bonds, 11 hydrogen bond donors, and 17 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-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)-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 157299992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).