1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one

C12H22N2O — CID 58567488

IUPAC1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one
SMILESCCn1c(C)c(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C12H22N2O/c1-7-13-10(6)11(8(2)3)12(15)14(13)9(4)5/h8-9H,7H2,1-6H3
InChIKeyHUCROTMNUFLCFR-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.68
Rot. Bonds3

About 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one

1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one (PubChem CID 58567488) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one.

Molecular Properties

Compound Name1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one
PubChem CID58567488
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one
SMILESCCn1c(C)c(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C12H22N2O/c1-7-13-10(6)11(8(2)3)12(15)14(13)9(4)5/h8-9H,7H2,1-6H3
InChIKeyHUCROTMNUFLCFR-UHFFFAOYSA-N
XLogP2.68
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The IUPAC name of 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one (CID 58567488) is 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one.
What is the SMILES notation for 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The canonical SMILES for 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one is CCn1c(C)c(C(C)C)c(=O)n1C(C)C.
What is the InChIKey of 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The InChIKey is HUCROTMNUFLCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-7-13-10(6)11(8(2)3)12(15)14(13)9(4)5/h8-9H,7H2,1-6H3.
What are the key properties of 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-2,4-di(propan-2-yl)pyrazol-3-one is sourced from PubChem (CID 58567488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).