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

C11H18ClN3O — CID 116571972

IUPAC6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCCCN
InChIInChI=1S/C11H18ClN3O/c1-8-10(11(12)15(2)14-8)7-9(16)5-3-4-6-13/h3-7,13H2,1-2H3
InChIKeyXNNXRLLGCLDSDZ-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.62
Rot. Bonds6

About 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one

6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one (PubChem CID 116571972) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one.

Molecular Properties

Compound Name6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
PubChem CID116571972
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCCCN
InChIInChI=1S/C11H18ClN3O/c1-8-10(11(12)15(2)14-8)7-9(16)5-3-4-6-13/h3-7,13H2,1-2H3
InChIKeyXNNXRLLGCLDSDZ-UHFFFAOYSA-N
XLogP1.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
CID 116559311
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
CID 116607855
1-(1-aminocyclopentyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)propan-2-one
CID 116578705
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
CID 115799746
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one?
The IUPAC name of 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one (CID 116571972) is 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one.
What is the SMILES notation for 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one?
The canonical SMILES for 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one is Cc1nn(C)c(Cl)c1CC(=O)CCCCN.
What is the InChIKey of 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one?
The InChIKey is XNNXRLLGCLDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-8-10(11(12)15(2)14-8)7-9(16)5-3-4-6-13/h3-7,13H2,1-2H3.
What are the key properties of 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one?
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one has a molecular weight of 243.74 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one is sourced from PubChem (CID 116571972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).