1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

C24H31N5O2 — CID 109491339

About 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 109491339) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
• PubChem CID: 109491339
• Molecular Formula: C24H31N5O2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.25
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccccc1-n1cccn1)NCC(O)c1cccc(OC(C)C)c1
• InChI: InChI=1S/C24H31N5O2/c1-4-25-24(26-16-20-9-5-6-12-22(20)29-14-8-13-28-29)27-17-23(30)19-10-7-11-21(15-19)31-18(2)3/h5-15,18,23,30H,4,16-17H2,1-3H3,(H2,25,26,27)
• InChIKey: JXTFRHGVOCBNCC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (CID 109491339) is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1-n1cccn1)NCC(O)c1cccc(OC(C)C)c1.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?

The InChIKey is JXTFRHGVOCBNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-25-24(26-16-20-9-5-6-12-22(20)29-14-8-13-28-29)27-17-23(30)19-10-7-11-21(15-19)31-18(2)3/h5-15,18,23,30H,4,16-17H2,1-3H3,(H2,25,26,27).

What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?

1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 109491339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).