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

C12H20ClN3O — CID 116592816

IUPAC3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
SMILESCCC(N)(CC)C(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3O/c1-5-12(14,6-2)10(17)7-9-11(13)8(3)15-16(9)4/h5-7,14H2,1-4H3
InChIKeyBASBNUMBTNGUPI-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.01
Rot. Bonds5

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

3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one (PubChem CID 116592816) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
PubChem CID116592816
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
SMILESCCC(N)(CC)C(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3O/c1-5-12(14,6-2)10(17)7-9-11(13)8(3)15-16(9)4/h5-7,14H2,1-4H3
InChIKeyBASBNUMBTNGUPI-UHFFFAOYSA-N
XLogP2.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608588
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
CID 66034043
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one (CID 116592816) is 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one is CCC(N)(CC)C(=O)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one?
The InChIKey is BASBNUMBTNGUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-12(14,6-2)10(17)7-9-11(13)8(3)15-16(9)4/h5-7,14H2,1-4H3.
What are the key properties of 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one?
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one is sourced from PubChem (CID 116592816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).