N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide

C23H23ClFN5O2 — CID 55653382

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 55653382) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide
• PubChem CID: 55653382
• Molecular Formula: C23H23ClFN5O2
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1Cl
• InChI: InChI=1S/C23H23ClFN5O2/c1-32-21-10-4-15(13-19(21)24)5-11-22(31)28-12-2-3-20-18(14-26)23(27)30(29-20)17-8-6-16(25)7-9-17/h4,6-10,13H,2-3,5,11-12,27H2,1H3,(H,28,31)
• InChIKey: JTGIVBTWVVZARK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 105.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide?

The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide (CID 55653382) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide?

The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1Cl.

What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide?

The InChIKey is JTGIVBTWVVZARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-32-21-10-4-15(13-19(21)24)5-11-22(31)28-12-2-3-20-18(14-26)23(27)30(29-20)17-8-6-16(25)7-9-17/h4,6-10,13H,2-3,5,11-12,27H2,1H3,(H,28,31).

What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide?

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 455.92 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 55653382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).