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

C13H22N2O2 — CID 66020276

IUPAC4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(C2CCCCCC2O)c1=O
InChIInChI=1S/C13H22N2O2/c1-3-10-9(2)14-15(13(10)17)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3
InChIKeyUIEIYLPTZDMEFB-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.91
Rot. Bonds2

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

4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 66020276) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one
PubChem CID66020276
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(C2CCCCCC2O)c1=O
InChIInChI=1S/C13H22N2O2/c1-3-10-9(2)14-15(13(10)17)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3
InChIKeyUIEIYLPTZDMEFB-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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Related Compounds

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CID 66020690
CID 66020690
CID 66020691
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CID 66020895
CID 66020895
CID 66020896
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CID 66021102
CID 66021102
CID 66021509
CID 66021509
CID 66021925
CID 66021925
CID 66021928
CID 66021928

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one (CID 66020276) is 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one is CCc1c(C)[nH]n(C2CCCCCC2O)c1=O.
What is the InChIKey of 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is UIEIYLPTZDMEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-10-9(2)14-15(13(10)17)11-7-5-4-6-8-12(11)16/h11-12,14,16H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one?
4-ethyl-2-(2-hydroxycycloheptyl)-5-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 4-ethyl-2-(2-hydroxycycloheptyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).