1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one

C13H22N2O — CID 115779757

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one
SMILESCCn1nc(C)cc1CC(=O)C(C)(C)CC
InChIInChI=1S/C13H22N2O/c1-6-13(4,5)12(16)9-11-8-10(3)14-15(11)7-2/h8H,6-7,9H2,1-5H3
InChIKeyNMYDUOKWTNTMQJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one

1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one (PubChem CID 115779757) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one
PubChem CID115779757
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one
SMILESCCn1nc(C)cc1CC(=O)C(C)(C)CC
InChIInChI=1S/C13H22N2O/c1-6-13(4,5)12(16)9-11-8-10(3)14-15(11)7-2/h8H,6-7,9H2,1-5H3
InChIKeyNMYDUOKWTNTMQJ-UHFFFAOYSA-N
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbutan-2-one
CID 116560245
1-(2-ethyl-5-methylpyrazol-3-yl)hexan-2-one
CID 79405118
4-amino-1-(2-ethyl-5-methylpyrazol-3-yl)butan-2-one
CID 116550798
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115779721
3-ethyl-1-(2-ethyl-5-methylpyrazol-3-yl)pent-3-en-2-one
CID 103447537
4-(dimethylamino)-1-(2-ethyl-5-methylpyrazol-3-yl)butan-2-one
CID 115345651
1-(3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114980926
2-(2-ethyl-5-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115779676
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 83149292
2-(aminomethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487287
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554959
1-cyclooctyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 80601563

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one (CID 115779757) is 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one is CCn1nc(C)cc1CC(=O)C(C)(C)CC.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one?
The InChIKey is NMYDUOKWTNTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-13(4,5)12(16)9-11-8-10(3)14-15(11)7-2/h8H,6-7,9H2,1-5H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one?
1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 115779757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).