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

C99H71Cl2F3N10O10 — CID 159438011

About (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (PubChem CID 159438011) has the molecular formula C99H71Cl2F3N10O10 and a molecular weight of 1688.62 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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
• PubChem CID: 159438011
• Molecular Formula: C99H71Cl2F3N10O10
• Molecular Weight: 1688.62 g/mol
• Exact Mass: 1686.47
• IUPAC Name: (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
• SMILES: COc1cc(-c2cc(/C=C3\Cc4ccccc4C3=O)[nH]n2)cc(CO)c1CO.O=C1/C(=C/c2cc(-c3ccc(Cl)c(Cl)c3)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/C22H20N2O4.C20H14N2O3.C19H12Cl2N2O.C19H12F2N2O.C19H13FN2O/c1-28-21-9-14(7-16(11-25)19(21)12-26)20-10-17(23-24-20)8-15-6-13-4-2-3-5-18(13)22(15)27;23-20-14(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;2*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/h2-5,7-10,25-26H,6,11-12H2,1H3,(H,23,24);1-6,8-10H,7,11H2,(H,21,22);2*1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22)/b15-8+;14-8+;2*13-8+;14-10+
• InChIKey: LRUYXBMMBJVHQG-RWYGWLGHSA-N
• XLogP: 19.94
• TPSA: 296.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.62
LogP ≤ 5	19.94
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]-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (CID 159438011) is (2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is COc1cc(-c2cc(/C=C3\Cc4ccccc4C3=O)[nH]n2)cc(CO)c1CO.O=C1/C(=C/c2cc(-c3ccc(Cl)c(Cl)c3)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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?

The InChIKey is LRUYXBMMBJVHQG-RWYGWLGHSA-N. The full InChI is InChI=1S/C22H20N2O4.C20H14N2O3.C19H12Cl2N2O.C19H12F2N2O.C19H13FN2O/c1-28-21-9-14(7-16(11-25)19(21)12-26)20-10-17(23-24-20)8-15-6-13-4-2-3-5-18(13)22(15)27;23-20-14(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;2*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/h2-5,7-10,25-26H,6,11-12H2,1H3,(H,23,24);1-6,8-10H,7,11H2,(H,21,22);2*1-6,8-10H,7H2,(H,22,23);1-8,10-11H,9H2,(H,21,22)/b15-8+;14-8+;2*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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(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-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one has a molecular weight of 1688.62 g/mol, XLogP of 19.94, 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]-3H-inden-1-one;(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-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;(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 159438011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).