2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

C13H22N2O2 — CID 66022749

IUPAC2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCC2O)c(=O)c1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12-9(3)14-15(13(12)17)10-6-4-5-7-11(10)16/h8,10-11,14,16H,4-7H2,1-3H3
InChIKeyHABBYDWWEIKHQJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.08
Rot. Bonds2

About 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66022749) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66022749
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCC2O)c(=O)c1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12-9(3)14-15(13(12)17)10-6-4-5-7-11(10)16/h8,10-11,14,16H,4-7H2,1-3H3
InChIKeyHABBYDWWEIKHQJ-UHFFFAOYSA-N
XLogP2.08
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66022749) is 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(C2CCCCC2O)c(=O)c1C(C)C.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is HABBYDWWEIKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)12-9(3)14-15(13(12)17)10-6-4-5-7-11(10)16/h8,10-11,14,16H,4-7H2,1-3H3.
What are the key properties of 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66022749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).