3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C16H18N2O — CID 705460

IUPAC3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1
InChIInChI=1S/C16H18N2O/c1-16(2)9-13-15(14(19)10-16)12(17-18-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,18)
InChIKeyPNIAQTXJVGYYMH-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.16
Rot. Bonds2

About 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 705460) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID705460
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1
InChIInChI=1S/C16H18N2O/c1-16(2)9-13-15(14(19)10-16)12(17-18-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,18)
InChIKeyPNIAQTXJVGYYMH-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-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

Related Compounds

3,6,6-Trimethyl-1-(2-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 620160
3-Ethyl-6,6-dimethyl-6,7-dihydro-1H-indazol-4(5H)-one
CID 646576
3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
CID 660850
Sbb038309
CID 2912831
4-[(4,5,6,7-Tetrahydro-6,6-dimethyl-4-oxo-2H-indazol-3-yl)methyl]benzonitrile
CID 145966191
6,6-dimethyl-3-propyl-5,7-dihydro-1H-indazol-4-one
CID 2276384
6-(4-fluorophenyl)-3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 6472978
3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
CID 118738010
6-Phenyl-1,5,6,7-tetrahydroindazol-4-one
CID 6458957
3-[4-(dimethylamino)phenyl]-6,6-dimethyl-2,5,6,7-tetrahydro-4H-indazol-4-one
CID 3275143
3-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
CID 4080514
1-(2-Ethylphenyl)-1,5,6,7-tetrahydro-3,6,6-trimethyl-4H-indazol-4-one
CID 118711127

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 705460) is 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is CC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1.
What is the InChIKey of 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is PNIAQTXJVGYYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-16(2)9-13-15(14(19)10-16)12(17-18-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 705460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).