3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

C16H18N2O — CID 2912831

IUPAC3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H18N2O/c1-11-15-13(9-16(2,3)10-14(15)19)18(17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeySMBNLMLYUWLSHO-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.34
Rot. Bonds1

About 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (PubChem CID 2912831) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
PubChem CID2912831
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H18N2O/c1-11-15-13(9-16(2,3)10-14(15)19)18(17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeySMBNLMLYUWLSHO-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (CID 2912831) is 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is SMBNLMLYUWLSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11-15-13(9-16(2,3)10-14(15)19)18(17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 2912831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).