1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one

C12H21N3O — CID 116604936

IUPAC1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
SMILESCC(C)CCCC(=O)C(N)c1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-9(2)5-4-6-11(16)12(13)10-7-14-15(3)8-10/h7-9,12H,4-6,13H2,1-3H3
InChIKeyIQRUFEYLUGIXFG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds6

About 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one

1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one (PubChem CID 116604936) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one.

Molecular Properties

Compound Name1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
PubChem CID116604936
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
SMILESCC(C)CCCC(=O)C(N)c1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-9(2)5-4-6-11(16)12(13)10-7-14-15(3)8-10/h7-9,12H,4-6,13H2,1-3H3
InChIKeyIQRUFEYLUGIXFG-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(7-methyloctyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290422
1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one
CID 114533354
propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288979
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
1-amino-3-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)propan-2-one
CID 116604871
6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 115290306
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]pentanamide
CID 114162023
2-amino-N-cyclopentyl-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290971
2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 107220716
2-amino-N-(3-aminopropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290433
2-amino-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115290162
ethyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-(2-methylpropyl)amino]acetate
CID 115290153

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The IUPAC name of 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one (CID 116604936) is 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one.
What is the SMILES notation for 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The canonical SMILES for 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one is CC(C)CCCC(=O)C(N)c1cnn(C)c1.
What is the InChIKey of 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The InChIKey is IQRUFEYLUGIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)5-4-6-11(16)12(13)10-7-14-15(3)8-10/h7-9,12H,4-6,13H2,1-3H3.
What are the key properties of 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one is sourced from PubChem (CID 116604936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).