2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine

C21H29FN8O — CID 111823375

About 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111823375) has the molecular formula C21H29FN8O and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
• PubChem CID: 111823375
• Molecular Formula: C21H29FN8O
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.24
• IUPAC Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
• SMILES: N#Cc1c(CCC/N=C(\N)NCCCN2CCOCC2)nn(-c2ccc(F)cc2)c1N
• InChI: InChI=1S/C21H29FN8O/c22-16-4-6-17(7-5-16)30-20(24)18(15-23)19(28-30)3-1-8-26-21(25)27-9-2-10-29-11-13-31-14-12-29/h4-7H,1-3,8-14,24H2,(H3,25,26,27)
• InChIKey: LIEYOOXWPVHLQI-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?

The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111823375) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine.

What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?

The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine is N#Cc1c(CCC/N=C(\N)NCCCN2CCOCC2)nn(-c2ccc(F)cc2)c1N.

What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?

The InChIKey is LIEYOOXWPVHLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN8O/c22-16-4-6-17(7-5-16)30-20(24)18(15-23)19(28-30)3-1-8-26-21(25)27-9-2-10-29-11-13-31-14-12-29/h4-7H,1-3,8-14,24H2,(H3,25,26,27).

What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 428.52 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111823375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).