(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one

C106H94Cl3F3N10O7 — CID 157332928

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

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (PubChem CID 157332928) has the molecular formula C106H94Cl3F3N10O7 and a molecular weight of 1783.33 g/mol. Its IUPAC name is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
• PubChem CID: 157332928
• Molecular Formula: C106H94Cl3F3N10O7
• Molecular Weight: 1783.33 g/mol
• Exact Mass: 1780.63
• IUPAC Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
• SMILES: CC.CC.CC.CC.CC.O=C1/C(=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(F)cc3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)Cc2ccccc21
• InChI: InChI=1S/C20H14N2O3.C19H12Cl2N2O.C19H13ClN2O.C19H12F2N2O.C19H13FN2O.5C2H6/c23-20-14(7-12-3-1-2-4-16(12)20)8-15-10-17(22-21-15)13-5-6-18-19(9-13)25-11-24-18;20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24;20-15-7-5-12(6-8-15)18-11-16(21-22-18)10-14-9-13-3-1-2-4-17(13)19(14)23;20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24;20-15-7-5-12(6-8-15)18-11-16(21-22-18)10-14-9-13-3-1-2-4-17(13)19(14)23;5*1-2/h1-6,8-10H,7,11H2,(H,21,22);1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22);1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22);5*1-2H3/b14-8+;13-8+;14-10+;13-8+;14-10+
• InChIKey: BFMQKSAUJUQPAN-BZXAEPLESA-N
• XLogP: 26.73
• TPSA: 247.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.33
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (CID 157332928) is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.

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

The canonical SMILES for (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is CC.CC.CC.CC.CC.O=C1/C(=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc(F)cc3)n[nH]2)Cc2ccccc21.O=C1/C(=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)Cc2ccccc21.

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

The InChIKey is BFMQKSAUJUQPAN-BZXAEPLESA-N. The full InChI is InChI=1S/C20H14N2O3.C19H12Cl2N2O.C19H13ClN2O.C19H12F2N2O.C19H13FN2O.5C2H6/c23-20-14(7-12-3-1-2-4-16(12)20)8-15-10-17(22-21-15)13-5-6-18-19(9-13)25-11-24-18;20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24;20-15-7-5-12(6-8-15)18-11-16(21-22-18)10-14-9-13-3-1-2-4-17(13)19(14)23;20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24;20-15-7-5-12(6-8-15)18-11-16(21-22-18)10-14-9-13-3-1-2-4-17(13)19(14)23;5*1-2/h1-6,8-10H,7,11H2,(H,21,22);1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22);1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22);5*1-2H3/b14-8+;13-8+;14-10+;13-8+;14-10+;;;;;.

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

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one has a molecular weight of 1783.33 g/mol, XLogP of 26.73, 10 rotatable bonds, 5 hydrogen bond donors, and 12 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]-3H-inden-1-one;(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;ethane;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 157332928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).