1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one

C12H21N3O — CID 116561204

IUPAC1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
SMILESCCc1cc(CC(=O)CCNC)n(CC)n1
InChIInChI=1S/C12H21N3O/c1-4-10-8-11(15(5-2)14-10)9-12(16)6-7-13-3/h8,13H,4-7,9H2,1-3H3
InChIKeyIAFDBZFPTQLWIL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.19
Rot. Bonds7

About 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one

1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one (PubChem CID 116561204) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
PubChem CID116561204
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
SMILESCCc1cc(CC(=O)CCNC)n(CC)n1
InChIInChI=1S/C12H21N3O/c1-4-10-8-11(15(5-2)14-10)9-12(16)6-7-13-3/h8,13H,4-7,9H2,1-3H3
InChIKeyIAFDBZFPTQLWIL-UHFFFAOYSA-N
XLogP1.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116559398
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-(diethylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 79076883
1-(1,3-diethylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116586963
1-(1,3-diethylpyrazol-5-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591620
1-anilino-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555433
1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
CID 79617483
2-(1,3-diethylpyrazol-5-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115778740
1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66055470
1-(1,3-diethylpyrazol-5-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571150
1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66142679

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one (CID 116561204) is 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one is CCc1cc(CC(=O)CCNC)n(CC)n1.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one?
The InChIKey is IAFDBZFPTQLWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-10-8-11(15(5-2)14-10)9-12(16)6-7-13-3/h8,13H,4-7,9H2,1-3H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one?
1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116561204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).