5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one

C12H20ClN3O — CID 116594833

IUPAC5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)CCN
InChIInChI=1S/C12H20ClN3O/c1-4-16-10(12(13)9(3)15-16)7-11(17)8(2)5-6-14/h8H,4-7,14H2,1-3H3
InChIKeyFSVYWLXWAWWAGR-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.96
Rot. Bonds6

About 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one

5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one (PubChem CID 116594833) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
PubChem CID116594833
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)CCN
InChIInChI=1S/C12H20ClN3O/c1-4-16-10(12(13)9(3)15-16)7-11(17)8(2)5-6-14/h8H,4-7,14H2,1-3H3
InChIKeyFSVYWLXWAWWAGR-UHFFFAOYSA-N
XLogP1.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574171
1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116604048
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103862
1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116614321
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980619
4-amino-1-(4-chloro-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670411
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The IUPAC name of 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one (CID 116594833) is 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one.
What is the SMILES notation for 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The canonical SMILES for 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one is CCn1nc(C)c(Cl)c1CC(=O)C(C)CCN.
What is the InChIKey of 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The InChIKey is FSVYWLXWAWWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-16-10(12(13)9(3)15-16)7-11(17)8(2)5-6-14/h8H,4-7,14H2,1-3H3.
What are the key properties of 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one has a molecular weight of 257.76 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one is sourced from PubChem (CID 116594833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).