1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone

C14H15BrClN3O — CID 116602790

IUPAC1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C14H15BrClN3O/c1-3-19-12(14(16)8(2)18-19)7-13(20)10-6-9(17)4-5-11(10)15/h4-6H,3,7,17H2,1-2H3
InChIKeyFDLISDBUCOVTPS-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.63
Rot. Bonds4

About 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone

1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone (PubChem CID 116602790) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
PubChem CID116602790
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C14H15BrClN3O/c1-3-19-12(14(16)8(2)18-19)7-13(20)10-6-9(17)4-5-11(10)15/h4-6H,3,7,17H2,1-2H3
InChIKeyFDLISDBUCOVTPS-UHFFFAOYSA-N
XLogP3.63
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980601
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602566
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114980588
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanone
CID 105109801
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980619
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethanone
CID 114980621
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114980628
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
CID 80501785
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 114980669

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone (CID 116602790) is 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone is CCn1nc(C)c(Cl)c1CC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The InChIKey is FDLISDBUCOVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-3-19-12(14(16)8(2)18-19)7-13(20)10-6-9(17)4-5-11(10)15/h4-6H,3,7,17H2,1-2H3.
What are the key properties of 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone?
1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone has a molecular weight of 356.65 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116602790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).