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

C9H14ClN3O — CID 116550729

IUPAC4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCN
InChIInChI=1S/C9H14ClN3O/c1-6-8(5-7(14)3-4-11)9(10)13(2)12-6/h3-5,11H2,1-2H3
InChIKeyKSQLWEOBRDGGGZ-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.84
Rot. Bonds4

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

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one (PubChem CID 116550729) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
PubChem CID116550729
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCN
InChIInChI=1S/C9H14ClN3O/c1-6-8(5-7(14)3-4-11)9(10)13(2)12-6/h3-5,11H2,1-2H3
InChIKeyKSQLWEOBRDGGGZ-UHFFFAOYSA-N
XLogP0.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
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
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
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one?
The IUPAC name of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one (CID 116550729) is 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one is Cc1nn(C)c(Cl)c1CC(=O)CCN.
What is the InChIKey of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one?
The InChIKey is KSQLWEOBRDGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-6-8(5-7(14)3-4-11)9(10)13(2)12-6/h3-5,11H2,1-2H3.
What are the key properties of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one?
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one has a molecular weight of 215.68 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 116550729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).