2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one

C10H18N2O — CID 63559960

IUPAC2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C(C)(C)C)C(=O)C1C
InChIInChI=1S/C10H18N2O/c1-6-8-7(2)9(13)12(11-8)10(3,4)5/h7H,6H2,1-5H3
InChIKeyGKTUMHKRSBYONA-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.03
Rot. Bonds1

About 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one

2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one (PubChem CID 63559960) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one
PubChem CID63559960
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C(C)(C)C)C(=O)C1C
InChIInChI=1S/C10H18N2O/c1-6-8-7(2)9(13)12(11-8)10(3,4)5/h7H,6H2,1-5H3
InChIKeyGKTUMHKRSBYONA-UHFFFAOYSA-N
XLogP2.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one (CID 63559960) is 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one is CCC1=NN(C(C)(C)C)C(=O)C1C.
What is the InChIKey of 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The InChIKey is GKTUMHKRSBYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-6-8-7(2)9(13)12(11-8)10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one?
2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-4-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 63559960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).