1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one

C12H21N3O — CID 116561039

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCNC)n1
InChIInChI=1S/C12H21N3O/c1-4-10(2)15-8-6-11(14-15)9-12(16)5-7-13-3/h6,8,10,13H,4-5,7,9H2,1-3H3
InChIKeyNEFCZVUILUQHOI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.58
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one (PubChem CID 116561039) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
PubChem CID116561039
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCNC)n1
InChIInChI=1S/C12H21N3O/c1-4-10(2)15-8-6-11(14-15)9-12(16)5-7-13-3/h6,8,10,13H,4-5,7,9H2,1-3H3
InChIKeyNEFCZVUILUQHOI-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
CID 105105474
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-pentan-3-ylpyrazol-3-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558310
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105105441
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167885

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one (CID 116561039) is 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one is CCC(C)n1ccc(CC(=O)CCNC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one?
The InChIKey is NEFCZVUILUQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-10(2)15-8-6-11(14-15)9-12(16)5-7-13-3/h6,8,10,13H,4-5,7,9H2,1-3H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116561039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).