(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

IUPAC(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
SMILESCOc1cc2c(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
InChIInChI=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+
InChIKeyASOPSUNAMHDMBF-IFKIYTTMSA-N
MW1450.05 g/mol
LogP17.91
Rot. Bonds13

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 CID157217383
Molecular FormulaC87H75ClF2N8O9
Molecular Weight1450.05 g/mol
Exact Mass1448.53
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
SMILESCOc1cc2c(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
InChIInChI=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+
InChIKeyASOPSUNAMHDMBF-IFKIYTTMSA-N
XLogP17.91
TPSA240.15 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.05
LogP ≤ 517.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
CID 122414189
(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
CID 122414183
ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
CID 144798853
3-(2,4-dimethoxyphenyl)-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 46920339
[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;6-chloro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole;[3-fluoro-4-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;6-fluoro-2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 161386373
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
3-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19509351
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxamide
CID 110309072
3-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 19509413

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).