2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone

C19H17BrN2O2S — CID 1184198

IUPAC2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H17BrN2O2S/c1-13-19(25-15-8-4-3-5-9-15)14(2)22(21-13)18(23)12-24-17-11-7-6-10-16(17)20/h3-11H,12H2,1-2H3
InChIKeyRMXUZWLQRZLICS-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.13
Rot. Bonds5

About 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone

2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone (PubChem CID 1184198) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
PubChem CID1184198
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H17BrN2O2S/c1-13-19(25-15-8-4-3-5-9-15)14(2)22(21-13)18(23)12-24-17-11-7-6-10-16(17)20/h3-11H,12H2,1-2H3
InChIKeyRMXUZWLQRZLICS-UHFFFAOYSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-(phenoxyacetyl)-4-(phenylthio)-1H-pyrazole
CID 752125
2-(2-Bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
CID 1325860
1-(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1191530
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1351690
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
2-(2-Bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 1270776
1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
1-[4-(4-Chlorophenylthio)-3,5-dimethylpyrazolyl]-2-phenoxyethan-1-one
CID 1186170
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1540806
4-[(4-bromophenyl)sulfanyl]-1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 1186177
2-(4-Bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 675602
1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)-2-(p-tolyloxy)ethanone
CID 1184200

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone (CID 1184198) is 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone is Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1.
What is the InChIKey of 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
The InChIKey is RMXUZWLQRZLICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-13-19(25-15-8-4-3-5-9-15)14(2)22(21-13)18(23)12-24-17-11-7-6-10-16(17)20/h3-11H,12H2,1-2H3.
What are the key properties of 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone?
2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone has a molecular weight of 417.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)ethanone is sourced from PubChem (CID 1184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).