3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one

C15H27N3O — CID 116597833

IUPAC3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(CN)CC(C)C)n1
InChIInChI=1S/C15H27N3O/c1-5-12(4)18-7-6-14(17-18)9-15(19)13(10-16)8-11(2)3/h6-7,11-13H,5,8-10,16H2,1-4H3
InChIKeyITHTZPFAYZKHHB-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.59
Rot. Bonds8

About 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one

3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one (PubChem CID 116597833) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
PubChem CID116597833
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(CN)CC(C)C)n1
InChIInChI=1S/C15H27N3O/c1-5-12(4)18-7-6-14(17-18)9-15(19)13(10-16)8-11(2)3/h6-7,11-13H,5,8-10,16H2,1-4H3
InChIKeyITHTZPFAYZKHHB-UHFFFAOYSA-N
XLogP2.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116601130
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
CID 116707987
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
CID 116751554
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
5-(1-butan-2-ylpyrazol-3-yl)-4-methylpent-3-en-1-amine
CID 79592685
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one (CID 116597833) is 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one is CCC(C)n1ccc(CC(=O)C(CN)CC(C)C)n1.
What is the InChIKey of 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one?
The InChIKey is ITHTZPFAYZKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-5-12(4)18-7-6-14(17-18)9-15(19)13(10-16)8-11(2)3/h6-7,11-13H,5,8-10,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one?
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one has a molecular weight of 265.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one is sourced from PubChem (CID 116597833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).