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

C25H22F3N5O3S — CID 54425407

IUPAC1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN)c1
InChIInChI=1S/C25H22F3N5O3S/c1-15-11-17(19-7-2-3-8-22(19)37(30,35)36)9-10-20(15)31-24(34)21-13-23(25(26,27)28)32-33(21)18-6-4-5-16(12-18)14-29/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyWDSNZDAXFKTTBJ-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.22
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 54425407) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID54425407
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN)c1
InChIInChI=1S/C25H22F3N5O3S/c1-15-11-17(19-7-2-3-8-22(19)37(30,35)36)9-10-20(15)31-24(34)21-13-23(25(26,27)28)32-33(21)18-6-4-5-16(12-18)14-29/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyWDSNZDAXFKTTBJ-UHFFFAOYSA-N
XLogP4.22
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 18549318
N-[3-(aminomethyl)phenyl]-5-methyl-2-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10276414
1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164625932
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595241
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980828
1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665523
1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11786644
ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 57035702
1-[3-(aminomethyl)phenyl]-N-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356271

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 54425407) is 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WDSNZDAXFKTTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-15-11-17(19-7-2-3-8-22(19)37(30,35)36)9-10-20(15)31-24(34)21-13-23(25(26,27)28)32-33(21)18-6-4-5-16(12-18)14-29/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 54425407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).