3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one

C12H21N3O — CID 103133201

IUPAC3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1ccn(C)n1
InChIInChI=1S/C12H21N3O/c1-9(2)6-10(8-13)7-12(16)11-4-5-15(3)14-11/h4-5,9-10H,6-8,13H2,1-3H3
InChIKeyZYNRXTMOQMCFSX-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.61
Rot. Bonds6

About 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one

3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one (PubChem CID 103133201) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one
PubChem CID103133201
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1ccn(C)n1
InChIInChI=1S/C12H21N3O/c1-9(2)6-10(8-13)7-12(16)11-4-5-15(3)14-11/h4-5,9-10H,6-8,13H2,1-3H3
InChIKeyZYNRXTMOQMCFSX-UHFFFAOYSA-N
XLogP1.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]hexanamide
CID 82882413
(3S)-3-(aminomethyl)-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]hexanamide
CID 106104964
3-ethyl-1-(1-methylpyrazol-3-yl)heptan-1-one
CID 65195809
3-amino-1-(1-methylpyrazol-3-yl)hexan-1-one
CID 103133558
4-amino-1-(1-methylpyrazol-3-yl)pentan-1-one
CID 103133153
1-methylpyrazole-3-carboxamide
CID 13464586
N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122709
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
3-(aminomethyl)-1-(2,6-difluorophenyl)-5-methylhexan-1-one
CID 116576864
3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one
CID 114692061
N-(2-amino-3-hydroxybutyl)-1-methylpyrazole-3-carboxamide
CID 103120826

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one (CID 103133201) is 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one is CC(C)CC(CN)CC(=O)c1ccn(C)n1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one?
The InChIKey is ZYNRXTMOQMCFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)6-10(8-13)7-12(16)11-4-5-15(3)14-11/h4-5,9-10H,6-8,13H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one?
3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one is sourced from PubChem (CID 103133201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).