1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone

C15H17Br2N3O — CID 116602791

IUPAC1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cc(N)ccc2Br)c1Br
InChIInChI=1S/C15H17Br2N3O/c1-3-12-15(17)13(20(4-2)19-12)8-14(21)10-7-9(18)5-6-11(10)16/h5-7H,3-4,8,18H2,1-2H3
InChIKeyYZEABQFSRWHWGH-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.00
Rot. Bonds5

About 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone

1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone (PubChem CID 116602791) has the molecular formula C15H17Br2N3O and a molecular weight of 415.13 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
PubChem CID116602791
Molecular FormulaC15H17Br2N3O
Molecular Weight415.13 g/mol
Exact Mass412.97
IUPAC Name1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cc(N)ccc2Br)c1Br
InChIInChI=1S/C15H17Br2N3O/c1-3-12-15(17)13(20(4-2)19-12)8-14(21)10-7-9(18)5-6-11(10)16/h5-7H,3-4,8,18H2,1-2H3
InChIKeyYZEABQFSRWHWGH-UHFFFAOYSA-N
XLogP4.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.00
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-1,3-diethylpyrazol-5-yl)-1-(2-bromo-5-fluorophenyl)ethanone
CID 115779453
1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602790
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105111793
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
CID 82895109
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105111691
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(5-amino-2-pyridinyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116605319
1-(2-bromo-5-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980601
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanone
CID 115778632
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone (CID 116602791) is 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone is CCc1nn(CC)c(CC(=O)c2cc(N)ccc2Br)c1Br.
What is the InChIKey of 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone?
The InChIKey is YZEABQFSRWHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N3O/c1-3-12-15(17)13(20(4-2)19-12)8-14(21)10-7-9(18)5-6-11(10)16/h5-7H,3-4,8,18H2,1-2H3.
What are the key properties of 1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone?
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone has a molecular weight of 415.13 g/mol, XLogP of 4.00, 5 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-bromo-1,3-diethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116602791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).