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

C25H22F3N5O4S — CID 11478333

IUPAC1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIInChI=1S/C25H22F3N5O4S/c1-37-18-10-11-20(16(12-18)14-29)33-21(13-23(32-33)25(26,27)28)24(34)31-17-8-6-15(7-9-17)19-4-2-3-5-22(19)38(30,35)36/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyCDQDSUSZBIFPBX-UHFFFAOYSA-N
MW545.54 g/mol
LogP3.93
Rot. Bonds7

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

1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11478333) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11478333
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Name1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIInChI=1S/C25H22F3N5O4S/c1-37-18-10-11-20(16(12-18)14-29)33-21(13-23(32-33)25(26,27)28)24(34)31-17-8-6-15(7-9-17)19-4-2-3-5-22(19)38(30,35)36/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyCDQDSUSZBIFPBX-UHFFFAOYSA-N
XLogP3.93
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.93
H-Bond Donors ≤ 53
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-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11478333) is 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CDQDSUSZBIFPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-37-18-10-11-20(16(12-18)14-29)33-21(13-23(32-33)25(26,27)28)24(34)31-17-8-6-15(7-9-17)19-4-2-3-5-22(19)38(30,35)36/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36).
What are the key properties of 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 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-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11478333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).