N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C21H19F5N4O — CID 172633567

About N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633567) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• PubChem CID: 172633567
• Molecular Formula: C21H19F5N4O
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15
• IUPAC Name: N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• SMILES: N#CCn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C21H19F5N4O/c22-15-6-4-13(5-7-15)18-17(12-2-1-3-12)19(29-30(18)9-8-27)28-16(31)10-14-11-20(23,24)21(14,25)26/h4-7,12,14H,1-3,9-11H2,(H,28,29,31)/t14-/m1/s1
• InChIKey: NLODTGAJURDIIX-CQSZACIVSA-N
• XLogP: 5.10
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The IUPAC name of N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633567) is N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

What is the SMILES notation for N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The canonical SMILES for N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is N#CCn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1ccc(F)cc1.

What is the InChIKey of N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The InChIKey is NLODTGAJURDIIX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F5N4O/c22-15-6-4-13(5-7-15)18-17(12-2-1-3-12)19(29-30(18)9-8-27)28-16(31)10-14-11-20(23,24)21(14,25)26/h4-7,12,14H,1-3,9-11H2,(H,28,29,31)/t14-/m1/s1.

What are the key properties of N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 438.40 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).