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

C98H76Cl6F4N10O6 — CID 158428898

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

(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 158428898) has the molecular formula C98H76Cl6F4N10O6 and a molecular weight of 1778.46 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
• PubChem CID: 158428898
• Molecular Formula: C98H76Cl6F4N10O6
• Molecular Weight: 1778.46 g/mol
• Exact Mass: 1774.40
• IUPAC Name: (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
• SMILES: Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1Cl.Cc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc1C
• InChI: InChI=1S/C21H19ClN2O.C20H16ClFN2O2.C19H14Cl2N2O.C19H13ClF2N2O.C19H14ClFN2O/c1-13-4-5-16(10-14(13)2)20-12-18(23-24-20)7-9-21(25)17-6-8-19(22)15(3)11-17;1-12-8-14(3-6-17(12)21)20(26)7-4-15-10-19(24-23-15)16-5-2-13(11-25)9-18(16)22;1-12-10-14(4-8-17(12)21)19(24)9-7-16-11-18(23-22-16)13-2-5-15(20)6-3-13;1-11-8-13(2-5-15(11)20)19(25)7-4-14-10-18(24-23-14)12-3-6-16(21)17(22)9-12;1-12-10-14(4-8-17(12)20)19(24)9-7-16-11-18(23-22-16)13-2-5-15(21)6-3-13/h4-12H,1-3H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);2-11H,1H3,(H,22,23);2-10H,1H3,(H,23,24);2-11H,1H3,(H,22,23)/b9-7+;7-4+;9-7+;7-4+;9-7+
• InChIKey: HBKGMYLLSJYBRB-JDQCRLPKSA-N
• XLogP: 25.99
• TPSA: 248.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.46
LogP ≤ 5	25.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 158428898) is (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1Cl.Cc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc1C.

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

The InChIKey is HBKGMYLLSJYBRB-JDQCRLPKSA-N. The full InChI is InChI=1S/C21H19ClN2O.C20H16ClFN2O2.C19H14Cl2N2O.C19H13ClF2N2O.C19H14ClFN2O/c1-13-4-5-16(10-14(13)2)20-12-18(23-24-20)7-9-21(25)17-6-8-19(22)15(3)11-17;1-12-8-14(3-6-17(12)21)20(26)7-4-15-10-19(24-23-15)16-5-2-13(11-25)9-18(16)22;1-12-10-14(4-8-17(12)21)19(24)9-7-16-11-18(23-22-16)13-2-5-15(20)6-3-13;1-11-8-13(2-5-15(11)20)19(25)7-4-14-10-18(24-23-14)12-3-6-16(21)17(22)9-12;1-12-10-14(4-8-17(12)20)19(24)9-7-16-11-18(23-22-16)13-2-5-15(21)6-3-13/h4-12H,1-3H3,(H,23,24);2-10,25H,11H2,1H3,(H,23,24);2-11H,1H3,(H,22,23);2-10H,1H3,(H,23,24);2-11H,1H3,(H,22,23)/b9-7+;7-4+;9-7+;7-4+;9-7+.

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

(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 1778.46 g/mol, XLogP of 25.99, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 158428898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).