2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one

C13H20N2O3 — CID 167830612

IUPAC2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one
SMILESO=C1CC(C2CCOC2)=NN1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H20N2O3/c16-12-4-2-1-3-11(12)15-13(17)7-10(14-15)9-5-6-18-8-9/h9,11-12,16H,1-8H2/t9?,11-,12-/m1/s1
InChIKeyHGRIIXRTHWIFHV-JZXPMDSESA-N
MW252.31 g/mol
LogP0.91
Rot. Bonds2

About 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one

2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one (PubChem CID 167830612) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one
PubChem CID167830612
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one
SMILESO=C1CC(C2CCOC2)=NN1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H20N2O3/c16-12-4-2-1-3-11(12)15-13(17)7-10(14-15)9-5-6-18-8-9/h9,11-12,16H,1-8H2/t9?,11-,12-/m1/s1
InChIKeyHGRIIXRTHWIFHV-JZXPMDSESA-N
XLogP0.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
CID 106468617
2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 55105787
2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
CID 154768756
1-(2-hydroxycycloheptyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 62714636
3-(oxolan-3-yl)-1,4-dihydropyrazol-5-one
CID 112695144
2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one
CID 166305462
(3R,4R)-oxocane-3,4-diol
CID 158919848
1-(2-hydroxycyclohexyl)azepane-2,7-dione
CID 60884902
methyl 4-(2-hydroxycyclohexyl)morpholine-3-carboxylate
CID 104774968
5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one
CID 63561652
2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 55133205
2-(1,4-oxazepan-4-yl)cyclododecan-1-ol
CID 62972583

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one (CID 167830612) is 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one is O=C1CC(C2CCOC2)=NN1[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The InChIKey is HGRIIXRTHWIFHV-JZXPMDSESA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12-4-2-1-3-11(12)15-13(17)7-10(14-15)9-5-6-18-8-9/h9,11-12,16H,1-8H2/t9?,11-,12-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one?
2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one has a molecular weight of 252.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 167830612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).