(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

C₈₇H₇₅ClF₂N₈O₉ — CID 157217383

About (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (PubChem CID 157217383) has the molecular formula C₈₇H₇₅ClF₂N₈O₉ and a molecular weight of 1450.05 g/mol. Its IUPAC name is (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• PubChem CID: 157217383
• Molecular Formula: C₈₇H₇₅ClF₂N₈O₉
• Molecular Weight: 1450.05 g/mol
• Exact Mass: 1448.53
• IUPAC Name: (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• SMILES: COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(C)c(C)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(CO)cc3F)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(Cl)cc3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)cc3)n[nH]1)C2
• InChI: InChI=1S/C23H22N2O2.C22H19FN2O3.C21H17ClN2O2.C21H17FN2O2/c1-13-5-6-16(7-14(13)2)21-12-19(24-25-21)10-18-9-17-11-22(27-4)15(3)8-20(17)23(18)26;1-12-5-18-14(9-21(12)28-2)7-15(22(18)27)8-16-10-20(25-24-16)17-4-3-13(11-26)6-19(17)23;2*1-12-7-18-14(10-20(12)26-2)8-15(21(18)25)9-17-11-19(24-23-17)13-3-5-16(22)6-4-13/h5-8,10-12H,9H2,1-4H3,(H,24,25);3-6,8-10,26H,7,11H2,1-2H3,(H,24,25);2*3-7,9-11H,8H2,1-2H3,(H,23,24)/b18-10+;15-8+;2*15-9+
• InChIKey: ASOPSUNAMHDMBF-IFKIYTTMSA-N
• XLogP: 17.91
• TPSA: 240.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.05
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (CID 157217383) is (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

What is the SMILES notation for (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The canonical SMILES for (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(C)c(C)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(CO)cc3F)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(Cl)cc3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)cc3)n[nH]1)C2.

What is the InChIKey of (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The InChIKey is ASOPSUNAMHDMBF-IFKIYTTMSA-N. The full InChI is InChI=1S/C23H22N2O2.C22H19FN2O3.C21H17ClN2O2.C21H17FN2O2/c1-13-5-6-16(7-14(13)2)21-12-19(24-25-21)10-18-9-17-11-22(27-4)15(3)8-20(17)23(18)26;1-12-5-18-14(9-21(12)28-2)7-15(22(18)27)8-16-10-20(25-24-16)17-4-3-13(11-26)6-19(17)23;2*1-12-7-18-14(10-20(12)26-2)8-15(21(18)25)9-17-11-19(24-23-17)13-3-5-16(22)6-4-13/h5-8,10-12H,9H2,1-4H3,(H,24,25);3-6,8-10,26H,7,11H2,1-2H3,(H,24,25);2*3-7,9-11H,8H2,1-2H3,(H,23,24)/b18-10+;15-8+;2*15-9+.

What are the key properties of (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

(2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one has a molecular weight of 1450.05 g/mol, XLogP of 17.91, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is sourced from PubChem (CID 157217383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157217383 — identifiers, structure, computed properties (public domain)

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