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

C14H15BrClN3O — CID 116591953

IUPAC1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2ccc(Br)cc2N)c1Cl
InChIInChI=1S/C14H15BrClN3O/c1-3-11-14(16)12(19(2)18-11)7-13(20)9-5-4-8(15)6-10(9)17/h4-6H,3,7,17H2,1-2H3
InChIKeyNOERHOXYOBKYQF-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.41
Rot. Bonds4

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

1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116591953) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116591953
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2ccc(Br)cc2N)c1Cl
InChIInChI=1S/C14H15BrClN3O/c1-3-11-14(16)12(19(2)18-11)7-13(20)9-5-4-8(15)6-10(9)17/h4-6H,3,7,17H2,1-2H3
InChIKeyNOERHOXYOBKYQF-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)ethanone
CID 107944570
1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114980376
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 107967652
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 107538202
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5-ethylfuran-2-yl)ethanone
CID 114980388
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116591896
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116591953) is 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)c2ccc(Br)cc2N)c1Cl.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is NOERHOXYOBKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-3-11-14(16)12(19(2)18-11)7-13(20)9-5-4-8(15)6-10(9)17/h4-6H,3,7,17H2,1-2H3.
What are the key properties of 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 356.65 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116591953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).