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

C26H23F3N4O4S — CID 11226542

IUPAC1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
InChIInChI=1S/C26H23F3N4O4S/c1-37-19-11-12-21(17(13-19)15-30)33-22(14-24(32-33)26(27,28)29)25(34)31-18-9-7-16(8-10-18)20-5-3-4-6-23(20)38(2,35)36/h3-14H,15,30H2,1-2H3,(H,31,34)
InChIKeySBWNTOAALXMENS-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.68
Rot. Bonds7

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

1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11226542) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11226542
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
InChIInChI=1S/C26H23F3N4O4S/c1-37-19-11-12-21(17(13-19)15-30)33-22(14-24(32-33)26(27,28)29)25(34)31-18-9-7-16(8-10-18)20-5-3-4-6-23(20)38(2,35)36/h3-14H,15,30H2,1-2H3,(H,31,34)
InChIKeySBWNTOAALXMENS-UHFFFAOYSA-N
XLogP4.68
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11226542) is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SBWNTOAALXMENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-37-19-11-12-21(17(13-19)15-30)33-22(14-24(32-33)26(27,28)29)25(34)31-18-9-7-16(8-10-18)20-5-3-4-6-23(20)38(2,35)36/h3-14H,15,30H2,1-2H3,(H,31,34).
What are the key properties of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11226542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).