1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one

C12H20N2O2 — CID 79617483

IUPAC1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
SMILESCCc1cc(CC(=O)C(C)OC)n(CC)n1
InChIInChI=1S/C12H20N2O2/c1-5-10-7-11(14(6-2)13-10)8-12(15)9(3)16-4/h7,9H,5-6,8H2,1-4H3
InChIKeyJACLKLFETPEFFZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.61
Rot. Bonds6

About 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one

1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one (PubChem CID 79617483) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
PubChem CID79617483
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
SMILESCCc1cc(CC(=O)C(C)OC)n(CC)n1
InChIInChI=1S/C12H20N2O2/c1-5-10-7-11(14(6-2)13-10)8-12(15)9(3)16-4/h7,9H,5-6,8H2,1-4H3
InChIKeyJACLKLFETPEFFZ-UHFFFAOYSA-N
XLogP1.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-diethylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116586963
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
CID 66114468
1-(1,3-diethylpyrazol-5-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591620
1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
CID 116561204
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]butanoate
CID 66115770
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
1-(1,3-diethylpyrazol-5-yl)heptan-2-one
CID 115778877
4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
CID 81007921
2-(1,3-diethylpyrazol-5-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115778740
4-(diethylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 79076883
2-(1,3-diethylpyrazol-5-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115778768
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one (CID 79617483) is 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one is CCc1cc(CC(=O)C(C)OC)n(CC)n1.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one?
The InChIKey is JACLKLFETPEFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-10-7-11(14(6-2)13-10)8-12(15)9(3)16-4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one?
1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one is sourced from PubChem (CID 79617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).