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

C10H13ClF3N3O — CID 116592989

IUPAC3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C10H13ClF3N3O/c1-5-6(8(11)17(3)16-5)4-7(18)9(2,15)10(12,13)14/h4,15H2,1-3H3
InChIKeyUJTLTEUDQWWBEU-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.77
Rot. Bonds3

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

3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116592989) has the molecular formula C10H13ClF3N3O and a molecular weight of 283.68 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116592989
Molecular FormulaC10H13ClF3N3O
Molecular Weight283.68 g/mol
Exact Mass283.07
IUPAC Name3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C10H13ClF3N3O/c1-5-6(8(11)17(3)16-5)4-7(18)9(2,15)10(12,13)14/h4,15H2,1-3H3
InChIKeyUJTLTEUDQWWBEU-UHFFFAOYSA-N
XLogP1.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899547
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 110027942
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonyl]-2-methylpropan-2-amine
CID 113470810

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one (CID 116592989) is 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one is Cc1nn(C)c(Cl)c1CC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is UJTLTEUDQWWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O/c1-5-6(8(11)17(3)16-5)4-7(18)9(2,15)10(12,13)14/h4,15H2,1-3H3.
What are the key properties of 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 283.68 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116592989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).