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

C12H16N2O2 — CID 749823

IUPAC1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCC(=O)n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3
InChIKeySCMJXYGEGGJBTD-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds

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

1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 749823) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID749823
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCC(=O)n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3
InChIKeySCMJXYGEGGJBTD-UHFFFAOYSA-N
XLogP2.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-acetyl-3,6,6-trimethyl-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

Related Compounds

6,6,9-trimethyl-5,6,7-trihydro-4H-pyrazolidino[1,2-a]indazol-8-one, bromide
CID 659158
1-Benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 749826
1-Benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 788456
1,2-Diethyl-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindazolium iodide
CID 9550227
1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 14126679
2,3-dimethyl-6,7-dihydro-5H-indazol-4-one
CID 68059397
1-Benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 788454
1-Acetyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 24178158
1-Butanoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 4163159
2-(3,6-Trimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetic acid
CID 54613715
2,3,6,6-Tetramethyl-5,7-dihydroindazol-4-one
CID 46900341
6,6,9-trimethyl-8-oxo-2,3,5,6,7,8-hexahydro-1H-pyrazolo[1,2-a]indazol-10-ium
CID 659159

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 749823) is 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is CC(=O)n1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SCMJXYGEGGJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-11-9(14(13-7)8(2)15)5-12(3,4)6-10(11)16/h5-6H2,1-4H3.
What are the key properties of 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).