1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one

C16H19BrN2OS — CID 66094855

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CSc1ccccc1C
InChIInChI=1S/C16H19BrN2OS/c1-4-19-14(16(17)12(3)18-19)9-13(20)10-21-15-8-6-5-7-11(15)2/h5-8H,4,9-10H2,1-3H3
InChIKeyLFRBQCKZVSDYBQ-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.19
Rot. Bonds6

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one (PubChem CID 66094855) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
PubChem CID66094855
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CSc1ccccc1C
InChIInChI=1S/C16H19BrN2OS/c1-4-19-14(16(17)12(3)18-19)9-13(20)10-21-15-8-6-5-7-11(15)2/h5-8H,4,9-10H2,1-3H3
InChIKeyLFRBQCKZVSDYBQ-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2-fluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
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1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one (CID 66094855) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one is CCn1nc(C)c(Br)c1CC(=O)CSc1ccccc1C.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The InChIKey is LFRBQCKZVSDYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-4-19-14(16(17)12(3)18-19)9-13(20)10-21-15-8-6-5-7-11(15)2/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one has a molecular weight of 367.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66094855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).