(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one

C106H92N10O10 — CID 158048678

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

(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one (PubChem CID 158048678) has the molecular formula C106H92N10O10 and a molecular weight of 1665.96 g/mol. Its IUPAC name is (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one
• PubChem CID: 158048678
• Molecular Formula: C106H92N10O10
• Molecular Weight: 1665.96 g/mol
• Exact Mass: 1664.70
• IUPAC Name: (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one
• SMILES: COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1.Cc1ccc(-c2cc(/C=C3\Cc4ccccc4C3=O)[nH]n2)cc1C.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)c(CO)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccccc3)n[nH]1)C2=O
• InChI: InChI=1S/2C22H20N2O3.C21H18N2O2.C21H18N2O.C20H16N2O/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2;1-13-2-5-20-16(6-13)8-17(22(20)27)9-19-10-21(24-23-19)14-3-4-15(11-25)18(7-14)12-26;1-13-2-7-19-16(8-13)9-17(21(19)25)10-18-11-20(23-22-18)15-5-3-14(12-24)4-6-15;1-13-7-8-16(9-14(13)2)20-12-18(22-23-20)11-17-10-15-5-3-4-6-19(15)21(17)24;1-13-7-8-18-15(9-13)10-16(20(18)23)11-17-12-19(22-21-17)14-5-3-2-4-6-14/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24);2-7,9-10,25-26H,8,11-12H2,1H3,(H,23,24);2-8,10-11,24H,9,12H2,1H3,(H,22,23);3-9,11-12H,10H2,1-2H3,(H,22,23);2-9,11-12H,10H2,1H3,(H,21,22)/b2*17-9+;17-10+;17-11+;16-11+
• InChIKey: FJFGZEAKOLZVQR-MNHMDTDMSA-N
• XLogP: 19.32
• TPSA: 318.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.96
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	9
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-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one (CID 158048678) is (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one.

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

The canonical SMILES for (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one is COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1.Cc1ccc(-c2cc(/C=C3\Cc4ccccc4C3=O)[nH]n2)cc1C.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)c(CO)c3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3)n[nH]1)C2=O.Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccccc3)n[nH]1)C2=O.

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

The InChIKey is FJFGZEAKOLZVQR-MNHMDTDMSA-N. The full InChI is InChI=1S/2C22H20N2O3.C21H18N2O2.C21H18N2O.C20H16N2O/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2;1-13-2-5-20-16(6-13)8-17(22(20)27)9-19-10-21(24-23-19)14-3-4-15(11-25)18(7-14)12-26;1-13-2-7-19-16(8-13)9-17(21(19)25)10-18-11-20(23-22-18)15-5-3-14(12-24)4-6-15;1-13-7-8-16(9-14(13)2)20-12-18(22-23-20)11-17-10-15-5-3-4-6-19(15)21(17)24;1-13-7-8-18-15(9-13)10-16(20(18)23)11-17-12-19(22-21-17)14-5-3-2-4-6-14/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24);2-7,9-10,25-26H,8,11-12H2,1H3,(H,23,24);2-8,10-11,24H,9,12H2,1H3,(H,22,23);3-9,11-12H,10H2,1-2H3,(H,22,23);2-9,11-12H,10H2,1H3,(H,21,22)/b2*17-9+;17-10+;17-11+;16-11+.

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

(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one has a molecular weight of 1665.96 g/mol, XLogP of 19.32, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-2-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one;(2E)-5-methyl-2-[(3-phenyl-1H-pyrazol-5-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 158048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).