1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea

C28H28N6O — CID 112818265

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea (PubChem CID 112818265) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
• PubChem CID: 112818265
• Molecular Formula: C28H28N6O
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.23
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
• SMILES: CC(NC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H28N6O/c1-20(21-14-16-23(17-15-21)22-9-4-2-5-10-22)32-28(35)31-18-8-13-26-25(19-29)27(30)34(33-26)24-11-6-3-7-12-24/h2-7,9-12,14-17,20H,8,13,18,30H2,1H3,(H2,31,32,35)
• InChIKey: ILDCFKDDTIPJNN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 108.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea (CID 112818265) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea.

What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea?

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea is CC(NC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea?

The InChIKey is ILDCFKDDTIPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-20(21-14-16-23(17-15-21)22-9-4-2-5-10-22)32-28(35)31-18-8-13-26-25(19-29)27(30)34(33-26)24-11-6-3-7-12-24/h2-7,9-12,14-17,20H,8,13,18,30H2,1H3,(H2,31,32,35).

What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea?

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea has a molecular weight of 464.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea is sourced from PubChem (CID 112818265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).