1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C14H14BrCl2N3O — CID 116609952

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Cl)c(N)c(Cl)c2)c1Br
InChIInChI=1S/C14H14BrCl2N3O/c1-3-10-13(15)11(20(2)19-10)6-12(21)7-4-8(16)14(18)9(17)5-7/h4-5H,3,6,18H2,1-2H3
InChIKeyCTAUAPYVVPEOHX-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.06
Rot. Bonds4

About 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116609952) has the molecular formula C14H14BrCl2N3O and a molecular weight of 391.10 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116609952
Molecular FormulaC14H14BrCl2N3O
Molecular Weight391.10 g/mol
Exact Mass388.97
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Cl)c(N)c(Cl)c2)c1Br
InChIInChI=1S/C14H14BrCl2N3O/c1-3-10-13(15)11(20(2)19-10)6-12(21)7-4-8(16)14(18)9(17)5-7/h4-5H,3,6,18H2,1-2H3
InChIKeyCTAUAPYVVPEOHX-UHFFFAOYSA-N
XLogP4.06
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.06
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-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-3-fluorophenyl)ethanone
CID 114978073
1-(5-amino-2-pyridinyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116605319
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802797
1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 116609859
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-(3-chloro-5-methylphenyl)ethanone
CID 114980456
1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114980376
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116609952) is 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)c2cc(Cl)c(N)c(Cl)c2)c1Br.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is CTAUAPYVVPEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O/c1-3-10-13(15)11(20(2)19-10)6-12(21)7-4-8(16)14(18)9(17)5-7/h4-5H,3,6,18H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 391.10 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).