4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one

C13H22ClN3O — CID 116608588

IUPAC4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
SMILESCc1nn(C)c(CC(=O)CC(N)C(C)(C)C)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-8-12(14)10(17(5)16-8)6-9(18)7-11(15)13(2,3)4/h11H,6-7,15H2,1-5H3
InChIKeyXCNQVTYUBWAFJC-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.26
Rot. Bonds4

About 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one

4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one (PubChem CID 116608588) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
PubChem CID116608588
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
SMILESCc1nn(C)c(CC(=O)CC(N)C(C)(C)C)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-8-12(14)10(17(5)16-8)6-9(18)7-11(15)13(2,3)4/h11H,6-7,15H2,1-5H3
InChIKeyXCNQVTYUBWAFJC-UHFFFAOYSA-N
XLogP2.26
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104
(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
CID 107773689
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114979203

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The IUPAC name of 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one (CID 116608588) is 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one is Cc1nn(C)c(CC(=O)CC(N)C(C)(C)C)c1Cl.
What is the InChIKey of 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The InChIKey is XCNQVTYUBWAFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-8-12(14)10(17(5)16-8)6-9(18)7-11(15)13(2,3)4/h11H,6-7,15H2,1-5H3.
What are the key properties of 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one has a molecular weight of 271.79 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116608588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).