2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one

C10H18N2O — CID 63561100

IUPAC2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C(C)CC)C(=O)C1C
InChIInChI=1S/C10H18N2O/c1-5-7(3)12-10(13)8(4)9(6-2)11-12/h7-8H,5-6H2,1-4H3
InChIKeyFWZRSKKMWHFEIT-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.03
Rot. Bonds3

About 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one

2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one (PubChem CID 63561100) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one
PubChem CID63561100
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(C(C)CC)C(=O)C1C
InChIInChI=1S/C10H18N2O/c1-5-7(3)12-10(13)8(4)9(6-2)11-12/h7-8H,5-6H2,1-4H3
InChIKeyFWZRSKKMWHFEIT-UHFFFAOYSA-N
XLogP2.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382682
2-[2-(dimethylamino)ethyl]-5-ethyl-4-methyl-4H-pyrazol-3-one
CID 63561650
5-ethyl-2-(2-hydroxycyclohexyl)-4-methyl-4H-pyrazol-3-one
CID 63561652
2-butan-2-yl-5-phenyl-4H-pyrazol-3-one
CID 61273277
4-[(2R)-butan-2-yl]-1,2,4-dithiazolidine-3,5-dione
CID 11116864
5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 63561648
1-hexan-2-yl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 112600366
3-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
CID 112546497
1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione
CID 126606332
1-butan-2-ylaziridin-2-one
CID 23556405
(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one
CID 7244937
1-(1-butan-2-ylazetidin-3-yl)pyrrolidine-2,5-dione
CID 121183854

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one (CID 63561100) is 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one is CCC1=NN(C(C)CC)C(=O)C1C.
What is the InChIKey of 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one?
The InChIKey is FWZRSKKMWHFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-5-7(3)12-10(13)8(4)9(6-2)11-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one?
2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 63561100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).