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

C12H7ClF3N3O2S — CID 1475847

IUPAC5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClF3N3O2S/c1-19-11(9(6-17)10(18-19)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5H,1H3
InChIKeyBPQPXFWMWOJZOG-UHFFFAOYSA-N
MW349.72 g/mol
LogP2.80
Rot. Bonds2

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

5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1475847) has the molecular formula C12H7ClF3N3O2S and a molecular weight of 349.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1475847
Molecular FormulaC12H7ClF3N3O2S
Molecular Weight349.72 g/mol
Exact Mass348.99
IUPAC Name5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClF3N3O2S/c1-19-11(9(6-17)10(18-19)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5H,1H3
InChIKeyBPQPXFWMWOJZOG-UHFFFAOYSA-N
XLogP2.80
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1475847) is 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BPQPXFWMWOJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2S/c1-19-11(9(6-17)10(18-19)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5H,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 349.72 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1475847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).