N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H19F4N3O4S — CID 11330048

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H19F4N3O4S/c1-36-17-10-8-16(9-11-17)32-21(14-23(31-32)25(27,28)29)24(33)30-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)37(2,34)35/h3-14H,1-2H3,(H,30,33)
InChIKeyVLCRCSZZKBAYJK-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.36
Rot. Bonds6

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11330048) has the molecular formula C25H19F4N3O4S and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11330048
Molecular FormulaC25H19F4N3O4S
Molecular Weight533.50 g/mol
Exact Mass533.10
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H19F4N3O4S/c1-36-17-10-8-16(9-11-17)32-21(14-23(31-32)25(27,28)29)24(33)30-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)37(2,34)35/h3-14H,1-2H3,(H,30,33)
InChIKeyVLCRCSZZKBAYJK-UHFFFAOYSA-N
XLogP5.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11330048) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VLCRCSZZKBAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O4S/c1-36-17-10-8-16(9-11-17)32-21(14-23(31-32)25(27,28)29)24(33)30-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)37(2,34)35/h3-14H,1-2H3,(H,30,33).
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11330048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).