5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one

C13H22N2O2 — CID 66020896

IUPAC5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one
SMILESCCc1[nH]n(C2CCCCCC2O)c(=O)c1C
InChIInChI=1S/C13H22N2O2/c1-3-10-9(2)13(17)15(14-10)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3
InChIKeyUPOQGEBVKQLBPK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.91
Rot. Bonds2

About 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one

5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one (PubChem CID 66020896) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one
PubChem CID66020896
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one
SMILESCCc1[nH]n(C2CCCCCC2O)c(=O)c1C
InChIInChI=1S/C13H22N2O2/c1-3-10-9(2)13(17)15(14-10)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3
InChIKeyUPOQGEBVKQLBPK-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one (CID 66020896) is 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one is CCc1[nH]n(C2CCCCCC2O)c(=O)c1C.
What is the InChIKey of 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one?
The InChIKey is UPOQGEBVKQLBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-10-9(2)13(17)15(14-10)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3.
What are the key properties of 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one?
5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-hydroxycycloheptyl)-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).