1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone

C18H22N2O2 — CID 3416252

IUPAC1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C)cc2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C18H22N2O2/c1-10-5-7-13(8-6-10)16-15-11(2)19-20-14(15)9-18(4,22)17(16)12(3)21/h5-8,16-17,22H,9H2,1-4H3,(H,19,20)
InChIKeyPBWCMHJLIJHSOE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.67
Rot. Bonds2

About 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone

1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 3416252) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID3416252
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C)cc2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C18H22N2O2/c1-10-5-7-13(8-6-10)16-15-11(2)19-20-14(15)9-18(4,22)17(16)12(3)21/h5-8,16-17,22H,9H2,1-4H3,(H,19,20)
InChIKeyPBWCMHJLIJHSOE-UHFFFAOYSA-N
XLogP2.67
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone 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 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 3416252) is 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone is CC(=O)C1C(c2ccc(C)cc2)c2c(n[nH]c2C)CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is PBWCMHJLIJHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-10-5-7-13(8-6-10)16-15-11(2)19-20-14(15)9-18(4,22)17(16)12(3)21/h5-8,16-17,22H,9H2,1-4H3,(H,19,20).
What are the key properties of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 3416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).