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

C12H20N2O2 — CID 63561652

IUPAC5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C2CCCCC2O)C(=O)C1C
InChIInChI=1S/C12H20N2O2/c1-3-9-8(2)12(16)14(13-9)10-6-4-5-7-11(10)15/h8,10-11,15H,3-7H2,1-2H3
InChIKeyJUPOSODRNNNGAP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.53
Rot. Bonds2

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

5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one (PubChem CID 63561652) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one
PubChem CID63561652
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C2CCCCC2O)C(=O)C1C
InChIInChI=1S/C12H20N2O2/c1-3-9-8(2)12(16)14(13-9)10-6-4-5-7-11(10)15/h8,10-11,15H,3-7H2,1-2H3
InChIKeyJUPOSODRNNNGAP-UHFFFAOYSA-N
XLogP1.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one (CID 63561652) is 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one is CCC1=NN(C2CCCCC2O)C(=O)C1C.
What is the InChIKey of 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one?
The InChIKey is JUPOSODRNNNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-9-8(2)12(16)14(13-9)10-6-4-5-7-11(10)15/h8,10-11,15H,3-7H2,1-2H3.
What are the key properties of 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one?
5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 63561652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).