2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide

C19H16F5N7OS — CID 153004816

About 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide

2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide (PubChem CID 153004816) has the molecular formula C19H16F5N7OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide
• PubChem CID: 153004816
• Molecular Formula: C19H16F5N7OS
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.11
• IUPAC Name: 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide
• SMILES: Cc1c(C(F)(F)C(F)(F)F)nn(C)c1-n1cc(-c2cc(C(=O)N(C)C3CC3)c(C#N)s2)nn1
• InChI: InChI=1S/C19H16F5N7OS/c1-9-15(18(20,21)19(22,23)24)27-30(3)16(9)31-8-12(26-28-31)13-6-11(14(7-25)33-13)17(32)29(2)10-4-5-10/h6,8,10H,4-5H2,1-3H3
• InChIKey: UYWLTZKQPUPGLK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 92.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide?

The IUPAC name of 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide (CID 153004816) is 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide.

What is the SMILES notation for 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide?

The canonical SMILES for 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide is Cc1c(C(F)(F)C(F)(F)F)nn(C)c1-n1cc(-c2cc(C(=O)N(C)C3CC3)c(C#N)s2)nn1.

What is the InChIKey of 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide?

The InChIKey is UYWLTZKQPUPGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N7OS/c1-9-15(18(20,21)19(22,23)24)27-30(3)16(9)31-8-12(26-28-31)13-6-11(14(7-25)33-13)17(32)29(2)10-4-5-10/h6,8,10H,4-5H2,1-3H3.

What are the key properties of 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide?

2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-cyclopropyl-5-[1-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]triazol-4-yl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 153004816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).