1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C24H29N7O2 — CID 111823469

About 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111823469) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
• PubChem CID: 111823469
• Molecular Formula: C24H29N7O2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.24
• IUPAC Name: 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
• SMILES: COc1ccc(C/N=C(\N)NCCCc2nn(-c3ccc(C)cc3)c(N)c2C#N)cc1OC
• InChI: InChI=1S/C24H29N7O2/c1-16-6-9-18(10-7-16)31-23(26)19(14-25)20(30-31)5-4-12-28-24(27)29-15-17-8-11-21(32-2)22(13-17)33-3/h6-11,13H,4-5,12,15,26H2,1-3H3,(H3,27,28,29)
• InChIKey: VUJCRVJNQXOHCS-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 136.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.69
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 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?

The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111823469) is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?

The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCCCc2nn(-c3ccc(C)cc3)c(N)c2C#N)cc1OC.

What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?

The InChIKey is VUJCRVJNQXOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-16-6-9-18(10-7-16)31-23(26)19(14-25)20(30-31)5-4-12-28-24(27)29-15-17-8-11-21(32-2)22(13-17)33-3/h6-11,13H,4-5,12,15,26H2,1-3H3,(H3,27,28,29).

What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 447.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111823469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).