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

C15H16BrFN2OS — CID 66051695

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br
InChIInChI=1S/C15H16BrFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyBWUMYEDSMQWZIB-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.79
Rot. Bonds6

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66051695) has the molecular formula C15H16BrFN2OS and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
PubChem CID66051695
Molecular FormulaC15H16BrFN2OS
Molecular Weight371.28 g/mol
Exact Mass370.02
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br
InChIInChI=1S/C15H16BrFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyBWUMYEDSMQWZIB-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (CID 66051695) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is CCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is BWUMYEDSMQWZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 371.28 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66051695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).