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

C15H16ClFN2OS — CID 66072201

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C15H16ClFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-11(17)5-7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyQGXOCESEOLVQNN-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.91
Rot. Bonds6

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

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66072201) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
PubChem CID66072201
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C15H16ClFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-11(17)5-7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyQGXOCESEOLVQNN-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one (CID 66072201) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one is CCn1nc(C)c(Cl)c1CC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is QGXOCESEOLVQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-3-19-14(15(16)10(2)18-19)8-12(20)9-21-13-6-4-11(17)5-7-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 326.82 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66072201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).