1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H19F4N7O3S — CID 10121121

IUPAC1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1
InChIInChI=1S/C26H19F4N7O3S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-24(38)20-13-22(26(28,29)30)36-37(20)16-6-4-5-15(11-16)23-33-25(31)35-34-23/h2-13H,1H3,(H,32,38)(H3,31,33,34,35)
InChIKeyLTKOHQXJXXVPDR-UHFFFAOYSA-N
MW585.54 g/mol
LogP4.72
Rot. Bonds6

About 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10121121) has the molecular formula C26H19F4N7O3S and a molecular weight of 585.54 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10121121
Molecular FormulaC26H19F4N7O3S
Molecular Weight585.54 g/mol
Exact Mass585.12
IUPAC Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1
InChIInChI=1S/C26H19F4N7O3S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-24(38)20-13-22(26(28,29)30)36-37(20)16-6-4-5-15(11-16)23-33-25(31)35-34-23/h2-13H,1H3,(H,32,38)(H3,31,33,34,35)
InChIKeyLTKOHQXJXXVPDR-UHFFFAOYSA-N
XLogP4.72
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10814968
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10188952
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 10604382
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44629423
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10120490
2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54121453
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 54272539
1-(3-amino-1H-indazol-5-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91093535
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-[2-(sulfonylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91475214

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10121121) is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1.
What is the InChIKey of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LTKOHQXJXXVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O3S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-24(38)20-13-22(26(28,29)30)36-37(20)16-6-4-5-15(11-16)23-33-25(31)35-34-23/h2-13H,1H3,(H,32,38)(H3,31,33,34,35).
What are the key properties of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 585.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10121121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).