5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C13H10F3N3O3S — CID 4268462

IUPAC5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)c2c(C#N)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C13H10F3N3O3S/c1-19-12(10(7-17)11(18-19)13(14,15)16)23(20,21)9-5-3-8(22-2)4-6-9/h3-6H,1-2H3
InChIKeyACZYEJIIFXVLIY-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.15
Rot. Bonds3

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

5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 4268462) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID4268462
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Name5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)c2c(C#N)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C13H10F3N3O3S/c1-19-12(10(7-17)11(18-19)13(14,15)16)23(20,21)9-5-3-8(22-2)4-6-9/h3-6H,1-2H3
InChIKeyACZYEJIIFXVLIY-UHFFFAOYSA-N
XLogP2.15
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 4268462) is 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is COc1ccc(S(=O)(=O)c2c(C#N)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is ACZYEJIIFXVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-19-12(10(7-17)11(18-19)13(14,15)16)23(20,21)9-5-3-8(22-2)4-6-9/h3-6H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 345.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 4268462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).