4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole

C14H16F2N2S — CID 164871974

IUPAC4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CC(F)F)c(C)c1SCc1ccccc1
InChIInChI=1S/C14H16F2N2S/c1-10-14(11(2)18(17-10)8-13(15)16)19-9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyJSFFGFSDYUPEGG-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.06
Rot. Bonds5

About 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole

4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole (PubChem CID 164871974) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole
PubChem CID164871974
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CC(F)F)c(C)c1SCc1ccccc1
InChIInChI=1S/C14H16F2N2S/c1-10-14(11(2)18(17-10)8-13(15)16)19-9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyJSFFGFSDYUPEGG-UHFFFAOYSA-N
XLogP4.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfanyl-1-(2,2-difluoroethyl)-5-methylpyrazole
CID 164931938
3-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole
CID 164931939
5-benzylsulfanyl-4,6-dimethyl-2-(trifluoromethyl)pyrimidine
CID 170731377
4-benzylsulfanyl-1-ethyl-5-methylpyrazole
CID 167575635
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine
CID 101455421
[3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 174202337
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
1-benzylsulfanyl-3-methyl-1,2,4-triazole
CID 56612261
4-benzylsulfanyl-1-methylimidazole
CID 19810957
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzylsulfanyl-4-(difluoromethyl)benzene
CID 139404408

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole (CID 164871974) is 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole is Cc1nn(CC(F)F)c(C)c1SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole?
The InChIKey is JSFFGFSDYUPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-10-14(11(2)18(17-10)8-13(15)16)19-9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole?
4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole has a molecular weight of 282.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 164871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).