5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one

C13H22N2O2 — CID 66022340

IUPAC5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(C2CCCCC2O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)11-8-12(17)15(14-11)9-6-4-5-7-10(9)16/h8-10,14,16H,4-7H2,1-3H3
InChIKeyMMQZQWWQUDEOIQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.95
Rot. Bonds1

About 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one

5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one (PubChem CID 66022340) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one
PubChem CID66022340
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(C2CCCCC2O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)11-8-12(17)15(14-11)9-6-4-5-7-10(9)16/h8-10,14,16H,4-7H2,1-3H3
InChIKeyMMQZQWWQUDEOIQ-UHFFFAOYSA-N
XLogP1.95
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-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

2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66023159
5-ethyl-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one
CID 66020278
5-tert-butyl-2-(2-hydroxycyclopentyl)-1H-pyrazol-3-one
CID 66021508
2-(2-hydroxycyclohexyl)-5-methyl-1H-pyrazol-3-one
CID 66022135
2-(2-hydroxycyclohexyl)-5-propyl-1H-pyrazol-3-one
CID 66022338
2-(2-hydroxycyclohexyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66022339
4-ethyl-2-(2-hydroxycyclohexyl)-5-methyl-1H-pyrazol-3-one
CID 66022341
5-ethyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one
CID 66022541
2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
CID 66022749
5-cyclopropyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one
CID 66022956
5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-1H-pyrazol-3-one
CID 66022957
2-(2-hydroxycyclohexyl)-4,5-dimethyl-1H-pyrazol-3-one
CID 66023160

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one (CID 66022340) is 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(C2CCCCC2O)[nH]1.
What is the InChIKey of 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one?
The InChIKey is MMQZQWWQUDEOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)11-8-12(17)15(14-11)9-6-4-5-7-10(9)16/h8-10,14,16H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one?
5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-hydroxycyclohexyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).