4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

C16H15N3O — CID 65356247

IUPAC4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCC1(C)CC(=O)c2cnn(-c3ccc(C#N)cc3)c2C1
InChIInChI=1S/C16H15N3O/c1-16(2)7-14-13(15(20)8-16)10-18-19(14)12-5-3-11(9-17)4-6-12/h3-6,10H,7-8H2,1-2H3
InChIKeyZSGZLBSCBHQOQP-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.90
Rot. Bonds1

About 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (PubChem CID 65356247) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
PubChem CID65356247
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCC1(C)CC(=O)c2cnn(-c3ccc(C#N)cc3)c2C1
InChIInChI=1S/C16H15N3O/c1-16(2)7-14-13(15(20)8-16)10-18-19(14)12-5-3-11(9-17)4-6-12/h3-6,10H,7-8H2,1-2H3
InChIKeyZSGZLBSCBHQOQP-UHFFFAOYSA-N
XLogP2.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 4738557
4-(6,6-Dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzenesulfonamide
CID 145955537
6,6-Dimethyl-2-phenyl-3-pyridin-4-yl-5,7-dihydroindazol-4-one
CID 752155
4-benzoyl-1-phenyl-1H-pyrazole-5-carbonitrile
CID 11630444
3-benzoyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 851569
1-(2,4-Dimethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 118711129
1-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166633142
3,6,6-Trimethyl-1-(2-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 620160
Sbb038309
CID 2912831
3-cyclohexyl-2-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57394999
3-(4-Tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
CID 57395000
1-(2,3-Dimethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 118711130

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (CID 65356247) is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The canonical SMILES for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is CC1(C)CC(=O)c2cnn(-c3ccc(C#N)cc3)c2C1.
What is the InChIKey of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The InChIKey is ZSGZLBSCBHQOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-16(2)7-14-13(15(20)8-16)10-18-19(14)12-5-3-11(9-17)4-6-12/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is sourced from PubChem (CID 65356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).