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

C15H16BrFN2OS — CID 66070799

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CSc1cccc(F)c1
InChIInChI=1S/C15H16BrFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-5-11(17)7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyWTKSURXSWWFJRK-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.02
Rot. Bonds6

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66070799) has the molecular formula C15H16BrFN2OS and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
PubChem CID66070799
Molecular FormulaC15H16BrFN2OS
Molecular Weight371.28 g/mol
Exact Mass370.02
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CSc1cccc(F)c1
InChIInChI=1S/C15H16BrFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-5-11(17)7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyWTKSURXSWWFJRK-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one (CID 66070799) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one is CCn1nc(C)c(Br)c1CC(=O)CSc1cccc(F)c1.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is WTKSURXSWWFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-5-11(17)7-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 371.28 g/mol, XLogP of 4.02, 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-(3-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66070799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).