5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide

C13H10Cl2F3N5O2S — CID 71694809

IUPAC5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H10Cl2F3N5O2S/c1-22(2)26(24,25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3
InChIKeyBVPOSYOTBZPSJR-UHFFFAOYSA-N
MW428.22 g/mol
LogP2.90
Rot. Bonds3

About 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide

5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide (PubChem CID 71694809) has the molecular formula C13H10Cl2F3N5O2S and a molecular weight of 428.22 g/mol. Its IUPAC name is 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
PubChem CID71694809
Molecular FormulaC13H10Cl2F3N5O2S
Molecular Weight428.22 g/mol
Exact Mass426.99
IUPAC Name5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H10Cl2F3N5O2S/c1-22(2)26(24,25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3
InChIKeyBVPOSYOTBZPSJR-UHFFFAOYSA-N
XLogP2.90
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide (CID 71694809) is 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide is CN(C)S(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide?
The InChIKey is BVPOSYOTBZPSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N5O2S/c1-22(2)26(24,25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3.
What are the key properties of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide?
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide has a molecular weight of 428.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).