1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one

C16H19BrN2OS — CID 66142679

IUPAC1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1cc(CC(=O)CSc2ccccc2Br)n(CC)n1
InChIInChI=1S/C16H19BrN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9H,3-4,10-11H2,1-2H3
InChIKeyDJDYBSFTFVSNPE-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.13
Rot. Bonds7

About 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one

1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one (PubChem CID 66142679) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
PubChem CID66142679
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1cc(CC(=O)CSc2ccccc2Br)n(CC)n1
InChIInChI=1S/C16H19BrN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9H,3-4,10-11H2,1-2H3
InChIKeyDJDYBSFTFVSNPE-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66055470
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
1-(3-bromo-2-pyridinyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 113398236
1-anilino-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555433
1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778844
1-(1,3-diethylpyrazol-5-yl)heptan-2-one
CID 115778877
2-(2-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79454682
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
CID 116561204
4-(diethylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 79076883
5-[3-bromo-2-(2-bromophenyl)propyl]-1,3-diethylpyrazole
CID 79455109
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66145597

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one (CID 66142679) is 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one is CCc1cc(CC(=O)CSc2ccccc2Br)n(CC)n1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
The InChIKey is DJDYBSFTFVSNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one?
1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one has a molecular weight of 367.31 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 66142679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).