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

C101H84Cl3F3N10O12 — CID 158383989

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 158383989) has the molecular formula C101H84Cl3F3N10O12 and a molecular weight of 1793.19 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
• PubChem CID: 158383989
• Molecular Formula: C101H84Cl3F3N10O12
• Molecular Weight: 1793.19 g/mol
• Exact Mass: 1790.53
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1C
• InChI: InChI=1S/C21H18N2O4.C20H16Cl2N2O2.C20H17ClN2O2.C20H16F2N2O2.C20H17FN2O2/c1-13-9-15(4-7-19(13)25-2)18(24)6-5-16-11-17(23-22-16)14-3-8-20-21(10-14)27-12-26-20;1-12-9-14(4-8-20(12)26-2)19(25)7-5-15-11-18(24-23-15)13-3-6-16(21)17(22)10-13;1-13-11-15(5-10-20(13)25-2)19(24)9-8-17-12-18(23-22-17)14-3-6-16(21)7-4-14;1-12-9-14(4-8-20(12)26-2)19(25)7-5-15-11-18(24-23-15)13-3-6-16(21)17(22)10-13;1-13-11-15(5-10-20(13)25-2)19(24)9-8-17-12-18(23-22-17)14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H,22,23);3-11H,1-2H3,(H,23,24);3-12H,1-2H3,(H,22,23);3-11H,1-2H3,(H,23,24);3-12H,1-2H3,(H,22,23)/b6-5+;7-5+;9-8+;7-5+;9-8+
• InChIKey: GWDKSCRIPPPYET-APAYWGEXSA-N
• XLogP: 23.56
• TPSA: 293.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1793.19
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	5
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-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (CID 158383989) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1C.

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

The InChIKey is GWDKSCRIPPPYET-APAYWGEXSA-N. The full InChI is InChI=1S/C21H18N2O4.C20H16Cl2N2O2.C20H17ClN2O2.C20H16F2N2O2.C20H17FN2O2/c1-13-9-15(4-7-19(13)25-2)18(24)6-5-16-11-17(23-22-16)14-3-8-20-21(10-14)27-12-26-20;1-12-9-14(4-8-20(12)26-2)19(25)7-5-15-11-18(24-23-15)13-3-6-16(21)17(22)10-13;1-13-11-15(5-10-20(13)25-2)19(24)9-8-17-12-18(23-22-17)14-3-6-16(21)7-4-14;1-12-9-14(4-8-20(12)26-2)19(25)7-5-15-11-18(24-23-15)13-3-6-16(21)17(22)10-13;1-13-11-15(5-10-20(13)25-2)19(24)9-8-17-12-18(23-22-17)14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H,22,23);3-11H,1-2H3,(H,23,24);3-12H,1-2H3,(H,22,23);3-11H,1-2H3,(H,23,24);3-12H,1-2H3,(H,22,23)/b6-5+;7-5+;9-8+;7-5+;9-8+.

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 1793.19 g/mol, XLogP of 23.56, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 158383989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).