5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C13H10F3N3O2S — CID 4601523

IUPAC5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H10F3N3O2S/c1-19-12(10(7-17)11(18-19)13(14,15)16)22(20,21)8-9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyWTZUQRNFLXZBQB-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.28
Rot. Bonds3

About 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 4601523) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID4601523
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H10F3N3O2S/c1-19-12(10(7-17)11(18-19)13(14,15)16)22(20,21)8-9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyWTZUQRNFLXZBQB-UHFFFAOYSA-N
XLogP2.28
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
(E)-2-(4-fluorophenyl)sulfonyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enenitrile
CID 9268471
1-Methyl-4-(p-tolylsulfonyl)-5-trifluoromethyl-1h-pyrazole
CID 129795250
1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbonitrile
CID 1475515
5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475847
1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-pyrazole-4-carbonitrile
CID 1478650
5-{[4-(tert-butyl)benzyl]sulfonyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478654
1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfonyl}-1H-pyrazole-4-carbonitrile
CID 3709872
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478613
1-methyl-5-(phenylsulfonyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478623
1-methyl-5-[(2-methylbenzyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478629
[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
CID 20622980

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 4601523) is 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is WTZUQRNFLXZBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-19-12(10(7-17)11(18-19)13(14,15)16)22(20,21)8-9-5-3-2-4-6-9/h2-6H,8H2,1H3.
What are the key properties of 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 329.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 4601523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).