N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H16F3N3O3S — CID 166631283

IUPACN-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cccc(C)c1-n1ncc(C(=O)NS(=O)(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-12-7-6-8-13(2)16(12)25-17(19(20,21)22)15(11-23-25)18(26)24-29(27,28)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,24,26)
InChIKeyLUVVKVNVIDYCDV-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.63
Rot. Bonds4

About N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 166631283) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID166631283
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC NameN-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cccc(C)c1-n1ncc(C(=O)NS(=O)(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-12-7-6-8-13(2)16(12)25-17(19(20,21)22)15(11-23-25)18(26)24-29(27,28)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,24,26)
InChIKeyLUVVKVNVIDYCDV-UHFFFAOYSA-N
XLogP3.63
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 166631283) is N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cccc(C)c1-n1ncc(C(=O)NS(=O)(=O)c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LUVVKVNVIDYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-12-7-6-8-13(2)16(12)25-17(19(20,21)22)15(11-23-25)18(26)24-29(27,28)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,24,26).
What are the key properties of N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).