(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

C113H102Cl2N10O19 — CID 158218367

About (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (PubChem CID 158218367) has the molecular formula C113H102Cl2N10O19 and a molecular weight of 1975.02 g/mol. Its IUPAC name is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• PubChem CID: 158218367
• Molecular Formula: C113H102Cl2N10O19
• Molecular Weight: 1975.02 g/mol
• Exact Mass: 1972.67
• IUPAC Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• SMILES: COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(OC)c(C)cc4C3=O)[nH]n2)c1.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(CO)c(CO)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(Cl)c(Cl)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc4c(c3)OCO4)n[nH]1)C2
• InChI: InChI=1S/C24H24N2O5.2C23H22N2O4.C22H18N2O4.C21H16Cl2N2O2/c1-13-4-19-14(8-22(13)30-2)5-16(24(19)29)7-18-10-21(26-25-18)15-6-17(11-27)20(12-28)23(9-15)31-3;1-13-4-20-15(10-22(13)29-3)7-17(23(20)27)8-18-11-21(25-24-18)16-5-14(12-26)6-19(9-16)28-2;1-13-5-20-16(9-22(13)29-2)7-17(23(20)28)8-19-10-21(25-24-19)14-3-4-15(11-26)18(6-14)12-27;1-12-5-17-14(9-20(12)26-2)6-15(22(17)25)7-16-10-18(24-23-16)13-3-4-19-21(8-13)28-11-27-19;1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h4,6-10,27-28H,5,11-12H2,1-3H3,(H,25,26);4-6,8-11,26H,7,12H2,1-3H3,(H,24,25);3-6,8-10,26-27H,7,11-12H2,1-2H3,(H,24,25);3-5,7-10H,6,11H2,1-2H3,(H,23,24);3-5,7-10H,6H2,1-2H3,(H,24,25)/b16-7+;2*17-8+;15-7+;14-7+
• InChIKey: GCYCOOIGAJOAID-OGYMRVQXSA-N
• XLogP: 19.59
• TPSA: 412.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.02
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (CID 158218367) is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-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-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The canonical SMILES for (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(OC)c(C)cc4C3=O)[nH]n2)c1.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(CO)c(CO)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(Cl)c(Cl)c3)n[nH]1)C2.COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc4c(c3)OCO4)n[nH]1)C2.

What is the InChIKey of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The InChIKey is GCYCOOIGAJOAID-OGYMRVQXSA-N. The full InChI is InChI=1S/C24H24N2O5.2C23H22N2O4.C22H18N2O4.C21H16Cl2N2O2/c1-13-4-19-14(8-22(13)30-2)5-16(24(19)29)7-18-10-21(26-25-18)15-6-17(11-27)20(12-28)23(9-15)31-3;1-13-4-20-15(10-22(13)29-3)7-17(23(20)27)8-18-11-21(25-24-18)16-5-14(12-26)6-19(9-16)28-2;1-13-5-20-16(9-22(13)29-2)7-17(23(20)28)8-19-10-21(25-24-19)14-3-4-15(11-26)18(6-14)12-27;1-12-5-17-14(9-20(12)26-2)6-15(22(17)25)7-16-10-18(24-23-16)13-3-4-19-21(8-13)28-11-27-19;1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h4,6-10,27-28H,5,11-12H2,1-3H3,(H,25,26);4-6,8-11,26H,7,12H2,1-3H3,(H,24,25);3-6,8-10,26-27H,7,11-12H2,1-2H3,(H,24,25);3-5,7-10H,6,11H2,1-2H3,(H,23,24);3-5,7-10H,6H2,1-2H3,(H,24,25)/b16-7+;2*17-8+;15-7+;14-7+.

What are the key properties of (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one has a molecular weight of 1975.02 g/mol, XLogP of 19.59, 22 rotatable bonds, 10 hydrogen bond donors, and 24 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-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one;(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is sourced from PubChem (CID 158218367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).