1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one

C14H14F2N2OS — CID 62408787

IUPAC1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C14H14F2N2OS/c1-8-6-13(18(3)17-8)20-9(2)14(19)10-4-5-11(15)12(16)7-10/h4-7,9H,1-3H3
InChIKeyVMYDYLUMJCRZOB-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.37
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one

1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one (PubChem CID 62408787) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
PubChem CID62408787
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C14H14F2N2OS/c1-8-6-13(18(3)17-8)20-9(2)14(19)10-4-5-11(15)12(16)7-10/h4-7,9H,1-3H3
InChIKeyVMYDYLUMJCRZOB-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
N-(2-amino-4-fluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62410476
(2R)-1-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 7269543
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290
1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62409000
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 61341373
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one (CID 62408787) is 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one is Cc1cc(SC(C)C(=O)c2ccc(F)c(F)c2)n(C)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The InChIKey is VMYDYLUMJCRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-8-6-13(18(3)17-8)20-9(2)14(19)10-4-5-11(15)12(16)7-10/h4-7,9H,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one has a molecular weight of 296.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one is sourced from PubChem (CID 62408787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).