N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H8Cl2F3N9O — CID 146285083

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146285083) has the molecular formula C18H8Cl2F3N9O and a molecular weight of 494.22 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 146285083
• Molecular Formula: C18H8Cl2F3N9O
• Molecular Weight: 494.22 g/mol
• Exact Mass: 493.02
• IUPAC Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: N#Cc1cc(NC(=O)c2cnn(-c3nccc(Cl)c3Cl)c2C(F)(F)F)cnc1-n1nccn1
• InChI: InChI=1S/C18H8Cl2F3N9O/c19-12-1-2-25-16(13(12)20)31-14(18(21,22)23)11(8-29-31)17(33)30-10-5-9(6-24)15(26-7-10)32-27-3-4-28-32/h1-5,7-8H,(H,30,33)
• InChIKey: OZTGNLSVRCRYAJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.22
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146285083) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3nccc(Cl)c3Cl)c2C(F)(F)F)cnc1-n1nccn1.

What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is OZTGNLSVRCRYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F3N9O/c19-12-1-2-25-16(13(12)20)31-14(18(21,22)23)11(8-29-31)17(33)30-10-5-9(6-24)15(26-7-10)32-27-3-4-28-32/h1-5,7-8H,(H,30,33).

What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 494.22 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).