N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H16F4N8O — CID 135169811

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169811) has the molecular formula C23H16F4N8O and a molecular weight of 496.43 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 135169811
• Molecular Formula: C23H16F4N8O
• Molecular Weight: 496.43 g/mol
• Exact Mass: 496.14
• IUPAC Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: C/C=C(\c1cccc(F)c1C)n1ncc(C(=O)Nc2cnc(-n3nccn3)c(C#N)c2)c1C(F)(F)F
• InChI: InChI=1S/C23H16F4N8O/c1-3-19(16-5-4-6-18(24)13(16)2)34-20(23(25,26)27)17(12-32-34)22(36)33-15-9-14(10-28)21(29-11-15)35-30-7-8-31-35/h3-9,11-12H,1-2H3,(H,33,36)/b19-3+
• InChIKey: YASMZRLNPLMTJC-QBROUFQSSA-N
• XLogP: 4.36
• TPSA: 114.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169811) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C/C=C(\c1cccc(F)c1C)n1ncc(C(=O)Nc2cnc(-n3nccn3)c(C#N)c2)c1C(F)(F)F.

What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is YASMZRLNPLMTJC-QBROUFQSSA-N. The full InChI is InChI=1S/C23H16F4N8O/c1-3-19(16-5-4-6-18(24)13(16)2)34-20(23(25,26)27)17(12-32-34)22(36)33-15-9-14(10-28)21(29-11-15)35-30-7-8-31-35/h3-9,11-12H,1-2H3,(H,33,36)/b19-3+.

What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 496.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).