3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C27H32N2O3 — CID 57398518

IUPAC3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H32N2O3/c1-26(2,3)18-10-8-17(9-11-18)25-24-20(15-27(4,5)16-21(24)30)28-29(25)19-12-13-22(31-6)23(14-19)32-7/h8-14H,15-16H2,1-7H3
InChIKeySNJYVXOJETXHLV-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.01
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57398518) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57398518
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H32N2O3/c1-26(2,3)18-10-8-17(9-11-18)25-24-20(15-27(4,5)16-21(24)30)28-29(25)19-12-13-22(31-6)23(14-19)32-7/h8-14H,15-16H2,1-7H3
InChIKeySNJYVXOJETXHLV-UHFFFAOYSA-N
XLogP6.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one with MolForge

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Related Compounds

1-(3-Methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
CID 16008679
3-(4-Tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 56835114
3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57391516
3-(3,4-Dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 57396826
3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57400187
1-(4-Methoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 15185486
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16764469
4-[1-(1,3-Benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide
CID 45267752
3-(4-Methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
CID 4080632
1-(4-methoxyphenyl)-6-(4-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16457555
1-{4-[chloro(difluoro)methoxy]phenyl}-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 626963
3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 672542

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57398518) is 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SNJYVXOJETXHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-26(2,3)18-10-8-17(9-11-18)25-24-20(15-27(4,5)16-21(24)30)28-29(25)19-12-13-22(31-6)23(14-19)32-7/h8-14H,15-16H2,1-7H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 432.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57398518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).