4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one

C12H21N3O — CID 103023754

IUPAC4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one
SMILESCC(C)C(CN)C(=O)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-9(2)11(6-13)12(16)5-4-10-7-14-15(3)8-10/h7-9,11H,4-6,13H2,1-3H3
InChIKeyCEPLGDNUEMHHOW-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.15
Rot. Bonds6

About 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one

4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one (PubChem CID 103023754) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one
PubChem CID103023754
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one
SMILESCC(C)C(CN)C(=O)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-9(2)11(6-13)12(16)5-4-10-7-14-15(3)8-10/h7-9,11H,4-6,13H2,1-3H3
InChIKeyCEPLGDNUEMHHOW-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
4-amino-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116612324
1-cyclopropyl-1-hydroxy-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103455845
1-(ethylamino)-2-methyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023663
4-amino-1-(1-methylpyrazol-4-yl)hept-6-yn-3-one
CID 103024086
N-(1-amino-4-methylpentan-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 119587844
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
CID 103023542
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The IUPAC name of 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one (CID 103023754) is 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one.
What is the SMILES notation for 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The canonical SMILES for 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one is CC(C)C(CN)C(=O)CCc1cnn(C)c1.
What is the InChIKey of 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The InChIKey is CEPLGDNUEMHHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)11(6-13)12(16)5-4-10-7-14-15(3)8-10/h7-9,11H,4-6,13H2,1-3H3.
What are the key properties of 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one is sourced from PubChem (CID 103023754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).