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

C18H9ClF3N9O — CID 146285264

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

1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146285264) has the molecular formula C18H9ClF3N9O and a molecular weight of 459.78 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 146285264
• Molecular Formula: C18H9ClF3N9O
• Molecular Weight: 459.78 g/mol
• Exact Mass: 459.06
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: N#Cc1cc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)cnc1-n1nccn1
• InChI: InChI=1S/C18H9ClF3N9O/c19-13-2-1-3-24-16(13)30-14(18(20,21)22)12(9-28-30)17(32)29-11-6-10(7-23)15(25-8-11)31-26-4-5-27-31/h1-6,8-9H,(H,29,32)
• InChIKey: MWLLFVHDBPWMJW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 127.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.78
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146285264) is 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)cnc1-n1nccn1.

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

The InChIKey is MWLLFVHDBPWMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N9O/c19-13-2-1-3-24-16(13)30-14(18(20,21)22)12(9-28-30)17(32)29-11-6-10(7-23)15(25-8-11)31-26-4-5-27-31/h1-6,8-9H,(H,29,32).

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

1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 459.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146285264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).