1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H29F3N4O — CID 6019036

IUPAC1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccc(/C=C2\CCCC3C2=NN(C(=O)Cn2nc(C(F)(F)F)cc2C)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29F3N4O/c1-18-7-11-21(12-8-18)16-23-5-4-6-24-27(23)34-36(28(24)22-13-9-19(2)10-14-22)26(37)17-35-20(3)15-25(33-35)29(30,31)32/h7-16,24,28H,4-6,17H2,1-3H3/b23-16+
InChIKeyGVLRDVYPZPJRSC-XQNSMLJCSA-N
MW506.57 g/mol
LogP6.65
Rot. Bonds4

About 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 6019036) has the molecular formula C29H29F3N4O and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID6019036
Molecular FormulaC29H29F3N4O
Molecular Weight506.57 g/mol
Exact Mass506.23
IUPAC Name1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccc(/C=C2\CCCC3C2=NN(C(=O)Cn2nc(C(F)(F)F)cc2C)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29F3N4O/c1-18-7-11-21(12-8-18)16-23-5-4-6-24-27(23)34-36(28(24)22-13-9-19(2)10-14-22)26(37)17-35-20(3)15-25(33-35)29(30,31)32/h7-16,24,28H,4-6,17H2,1-3H3/b23-16+
InChIKeyGVLRDVYPZPJRSC-XQNSMLJCSA-N
XLogP6.65
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 6019036) is 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1ccc(/C=C2\CCCC3C2=NN(C(=O)Cn2nc(C(F)(F)F)cc2C)C3c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is GVLRDVYPZPJRSC-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H29F3N4O/c1-18-7-11-21(12-8-18)16-23-5-4-6-24-27(23)34-36(28(24)22-13-9-19(2)10-14-22)26(37)17-35-20(3)15-25(33-35)29(30,31)32/h7-16,24,28H,4-6,17H2,1-3H3/b23-16+.
What are the key properties of 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 506.57 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 6019036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).