1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one

C14H14Br2N2OS — CID 66143066

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2Br)c1Br
InChIInChI=1S/C14H14Br2N2OS/c1-9-14(16)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)15/h3-6H,7-8H2,1-2H3
InChIKeyLQJMZEUWHMYNHN-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one (PubChem CID 66143066) has the molecular formula C14H14Br2N2OS and a molecular weight of 418.15 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
PubChem CID66143066
Molecular FormulaC14H14Br2N2OS
Molecular Weight418.15 g/mol
Exact Mass415.92
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2Br)c1Br
InChIInChI=1S/C14H14Br2N2OS/c1-9-14(16)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)15/h3-6H,7-8H2,1-2H3
InChIKeyLQJMZEUWHMYNHN-UHFFFAOYSA-N
XLogP4.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one
CID 66057256
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
CID 81007945
1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66142679
1-(2-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)propan-2-one
CID 66143656
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
CID 103124833
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one (CID 66143066) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one is Cc1nn(C)c(CC(=O)CSc2ccccc2Br)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The InChIKey is LQJMZEUWHMYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2OS/c1-9-14(16)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)15/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one has a molecular weight of 418.15 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66143066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).