N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

C26H23F2N3O3S — CID 121251078

IUPACN-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(C(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23F2N3O3S/c1-17-7-6-8-18(2)22(17)16-31-24(26(32)30-35(33,34)21-9-4-3-5-10-21)15-23(29-31)19-11-13-20(14-12-19)25(27)28/h3-15,25H,16H2,1-2H3,(H,30,32)
InChIKeyZQAPHMCWRXSZCQ-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.27
Rot. Bonds7

About N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121251078) has the molecular formula C26H23F2N3O3S and a molecular weight of 495.55 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121251078
Molecular FormulaC26H23F2N3O3S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC NameN-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(C(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23F2N3O3S/c1-17-7-6-8-18(2)22(17)16-31-24(26(32)30-35(33,34)21-9-4-3-5-10-21)15-23(29-31)19-11-13-20(14-12-19)25(27)28/h3-15,25H,16H2,1-2H3,(H,30,32)
InChIKeyZQAPHMCWRXSZCQ-UHFFFAOYSA-N
XLogP5.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121251078) is N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(-c2ccc(C(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is ZQAPHMCWRXSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3S/c1-17-7-6-8-18(2)22(17)16-31-24(26(32)30-35(33,34)21-9-4-3-5-10-21)15-23(29-31)19-11-13-20(14-12-19)25(27)28/h3-15,25H,16H2,1-2H3,(H,30,32).
What are the key properties of N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[4-(difluoromethyl)phenyl]-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121251078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).