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

C12H8F3N3O2S — CID 1478623

IUPAC5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8F3N3O2S/c1-18-11(9(7-16)10(17-18)12(13,14)15)21(19,20)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUVCYMXSFJVZRJK-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.14
Rot. Bonds2

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

5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478623) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478623
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8F3N3O2S/c1-18-11(9(7-16)10(17-18)12(13,14)15)21(19,20)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUVCYMXSFJVZRJK-UHFFFAOYSA-N
XLogP2.14
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478623) is 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is UVCYMXSFJVZRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-18-11(9(7-16)10(17-18)12(13,14)15)21(19,20)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 315.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).