2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

C13H20N2O3 — CID 106468617

IUPAC2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESO=C1C2COCCC2=NN1C1CCCCCC1O
InChIInChI=1S/C13H20N2O3/c16-12-5-3-1-2-4-11(12)15-13(17)9-8-18-7-6-10(9)14-15/h9,11-12,16H,1-8H2
InChIKeyCGLQODSUTPQEJR-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.91
Rot. Bonds1

About 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (PubChem CID 106468617) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
PubChem CID106468617
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESO=C1C2COCCC2=NN1C1CCCCCC1O
InChIInChI=1S/C13H20N2O3/c16-12-5-3-1-2-4-11(12)15-13(17)9-8-18-7-6-10(9)14-15/h9,11-12,16H,1-8H2
InChIKeyCGLQODSUTPQEJR-UHFFFAOYSA-N
XLogP0.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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-[(1R,2R)-2-hydroxycyclohexyl]-5-(oxolan-3-yl)-4H-pyrazol-3-one
CID 167830612
2-pyrimidin-4-yl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
CID 106468630
2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
CID 106468607
2-pyrazin-2-yl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
CID 106468632
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
1-(2-hydroxycycloheptyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 62714636
methyl 4-(2-hydroxycyclohexyl)morpholine-3-carboxylate
CID 104774968
2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 55105787
3-(2-hydroxycyclohexyl)-1,3-oxazolidin-2-one
CID 22949482
4-(2-aminoethyl)-2-(2-hydroxycyclohexyl)-5-propyl-4H-pyrazol-3-one
CID 63971066
trans-(1S,2S)-2-(3-ethylmorpholin-4-yl)cyclohexan-1-ol
CID 102731928

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (CID 106468617) is 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is O=C1C2COCCC2=NN1C1CCCCCC1O.
What is the InChIKey of 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The InChIKey is CGLQODSUTPQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12-5-3-1-2-4-11(12)15-13(17)9-8-18-7-6-10(9)14-15/h9,11-12,16H,1-8H2.
What are the key properties of 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one has a molecular weight of 252.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 106468617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).