N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C23H18F3N3O5S3 — CID 59632269

IUPACN-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H18F3N3O5S3/c1-36(31,32)15-7-5-6-14(12-15)20-10-11-21(35-20)19-13-17(22(30)28-37(2,33)34)27-29(19)18-9-4-3-8-16(18)23(24,25)26/h3-13H,1-2H3,(H,28,30)
InChIKeyHJBVLJBJECNLIQ-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.38
Rot. Bonds6

About N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 59632269) has the molecular formula C23H18F3N3O5S3 and a molecular weight of 569.61 g/mol. Its IUPAC name is N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID59632269
Molecular FormulaC23H18F3N3O5S3
Molecular Weight569.61 g/mol
Exact Mass569.04
IUPAC NameN-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H18F3N3O5S3/c1-36(31,32)15-7-5-6-14(12-15)20-10-11-21(35-20)19-13-17(22(30)28-37(2,33)34)27-29(19)18-9-4-3-8-16(18)23(24,25)26/h3-13H,1-2H3,(H,28,30)
InChIKeyHJBVLJBJECNLIQ-UHFFFAOYSA-N
XLogP4.38
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 59632269) is N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CS(=O)(=O)NC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is HJBVLJBJECNLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S3/c1-36(31,32)15-7-5-6-14(12-15)20-10-11-21(35-20)19-13-17(22(30)28-37(2,33)34)27-29(19)18-9-4-3-8-16(18)23(24,25)26/h3-13H,1-2H3,(H,28,30).
What are the key properties of N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 59632269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).