[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane

C15H20ClFN2S — CID 145448749

IUPAC[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane
SMILESCC.Cc1c(-c2ccc(Cl)cc2)nn(SF)c1C(C)C
InChIInChI=1S/C13H14ClFN2S.C2H6/c1-8(2)13-9(3)12(16-17(13)18-15)10-4-6-11(14)7-5-10;1-2/h4-8H,1-3H3;1-2H3
InChIKeyMYDOMTRGOBVPEZ-UHFFFAOYSA-N
MW314.86 g/mol
LogP6.04
Rot. Bonds3

About [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane

[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane (PubChem CID 145448749) has the molecular formula C15H20ClFN2S and a molecular weight of 314.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane
PubChem CID145448749
Molecular FormulaC15H20ClFN2S
Molecular Weight314.86 g/mol
Exact Mass314.10
IUPAC Name[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane
SMILESCC.Cc1c(-c2ccc(Cl)cc2)nn(SF)c1C(C)C
InChIInChI=1S/C13H14ClFN2S.C2H6/c1-8(2)13-9(3)12(16-17(13)18-15)10-4-6-11(14)7-5-10;1-2/h4-8H,1-3H3;1-2H3
InChIKeyMYDOMTRGOBVPEZ-UHFFFAOYSA-N
XLogP6.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chlorophenyl)-5-methyl-1H-pyrazole
CID 606094
3-Chloro-6-(4-chlorophenyl)-4,5-dimethylpyridazine
CID 65646858
4-(4-Chlorophenyl)-1-iodo-3,5-dimethylpyrazole
CID 134365262
4-Chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonyl-1H-pyrazole
CID 18791033
4-Chloro-3-(4-chloro-2-fluorophenyl)-5-methyl-1-methylsulfonylpyrazole
CID 18791046
5-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 22906426
Methyl 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate
CID 53694574
Methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate
CID 54453954
3-(4-chloro-3-fluorophenyl)-4-ethyl-5-(trifluoromethyl)-1H-pyrazole
CID 57090803
3-(4-Chloro-3-fluorophenyl)-6-propan-2-ylpyridazine
CID 67473582
3-(4-Chloro-2-fluorophenyl)-6-propan-2-ylpyridazine
CID 67473583
3-(4-Chloro-2-fluorophenyl)-6-methylpyridazine
CID 67474860

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane?
The IUPAC name of [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane (CID 145448749) is [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane.
What is the SMILES notation for [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane?
The canonical SMILES for [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane is CC.Cc1c(-c2ccc(Cl)cc2)nn(SF)c1C(C)C.
What is the InChIKey of [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane?
The InChIKey is MYDOMTRGOBVPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S.C2H6/c1-8(2)13-9(3)12(16-17(13)18-15)10-4-6-11(14)7-5-10;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane?
[3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane has a molecular weight of 314.86 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-methyl-5-propan-2-ylpyrazol-1-yl] thiohypofluorite;ethane is sourced from PubChem (CID 145448749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).