(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

C104H81Cl2F3N10O10 — CID 159786800

About (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (PubChem CID 159786800) has the molecular formula C104H81Cl2F3N10O10 and a molecular weight of 1758.75 g/mol. Its IUPAC name is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• PubChem CID: 159786800
• Molecular Formula: C104H81Cl2F3N10O10
• Molecular Weight: 1758.75 g/mol
• Exact Mass: 1756.55
• IUPAC Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• SMILES: COc1cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)cc(CO)c1CO.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(Cl)c(Cl)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(F)cc3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc4c(c3)OCO4)n[nH]1)C2=O
• InChI: InChI=1S/C23H22N2O4.C21H16N2O3.C20H14Cl2N2O.C20H14F2N2O.C20H15FN2O/c1-13-3-4-19-14(5-13)6-16(23(19)28)8-18-10-21(25-24-18)15-7-17(11-26)20(12-27)22(9-15)29-2;1-12-2-4-17-14(6-12)7-15(21(17)24)8-16-10-18(23-22-16)13-3-5-19-20(9-13)26-11-25-19;2*1-11-2-4-16-13(6-11)7-14(20(16)25)8-15-10-19(24-23-15)12-3-5-17(21)18(22)9-12;1-12-2-7-18-14(8-12)9-15(20(18)24)10-17-11-19(23-22-17)13-3-5-16(21)6-4-13/h3-5,7-10,26-27H,6,11-12H2,1-2H3,(H,24,25);2-6,8-10H,7,11H2,1H3,(H,22,23);2*2-6,8-10H,7H2,1H3,(H,23,24);2-8,10-11H,9H2,1H3,(H,22,23)/b16-8+;15-8+;2*14-8+;15-10+
• InChIKey: NIAZFLZILZCDKA-LUYCUENNSA-N
• XLogP: 21.48
• TPSA: 296.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.75
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (CID 159786800) is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

What is the SMILES notation for (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The canonical SMILES for (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is COc1cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)cc(CO)c1CO.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(Cl)c(Cl)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(F)cc3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc4c(c3)OCO4)n[nH]1)C2=O.

What is the InChIKey of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The InChIKey is NIAZFLZILZCDKA-LUYCUENNSA-N. The full InChI is InChI=1S/C23H22N2O4.C21H16N2O3.C20H14Cl2N2O.C20H14F2N2O.C20H15FN2O/c1-13-3-4-19-14(5-13)6-16(23(19)28)8-18-10-21(25-24-18)15-7-17(11-26)20(12-27)22(9-15)29-2;1-12-2-4-17-14(6-12)7-15(21(17)24)8-16-10-18(23-22-16)13-3-5-19-20(9-13)26-11-25-19;2*1-11-2-4-16-13(6-11)7-14(20(16)25)8-15-10-19(24-23-15)12-3-5-17(21)18(22)9-12;1-12-2-7-18-14(8-12)9-15(20(18)24)10-17-11-19(23-22-17)13-3-5-16(21)6-4-13/h3-5,7-10,26-27H,6,11-12H2,1-2H3,(H,24,25);2-6,8-10H,7,11H2,1H3,(H,22,23);2*2-6,8-10H,7H2,1H3,(H,23,24);2-8,10-11H,9H2,1H3,(H,22,23)/b16-8+;15-8+;2*14-8+;15-10+.

What are the key properties of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one has a molecular weight of 1758.75 g/mol, XLogP of 21.48, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is sourced from PubChem (CID 159786800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).