2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine

C23H28FN5O2 — CID 110052692

About 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine

2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine (PubChem CID 110052692) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
• PubChem CID: 110052692
• Molecular Formula: C23H28FN5O2
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
• SMILES: Fc1ccc(-n2ccc(C/N=C(\NCCc3ccco3)NCC3CCCCO3)n2)cc1
• InChI: InChI=1S/C23H28FN5O2/c24-18-6-8-20(9-7-18)29-13-11-19(28-29)16-26-23(25-12-10-21-5-3-15-30-21)27-17-22-4-1-2-14-31-22/h3,5-9,11,13,15,22H,1-2,4,10,12,14,16-17H2,(H2,25,26,27)
• InChIKey: UXWRGYBYTRGABL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 76.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?

The IUPAC name of 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine (CID 110052692) is 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine.

What is the SMILES notation for 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?

The canonical SMILES for 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine is Fc1ccc(-n2ccc(C/N=C(\NCCc3ccco3)NCC3CCCCO3)n2)cc1.

What is the InChIKey of 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?

The InChIKey is UXWRGYBYTRGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c24-18-6-8-20(9-7-18)29-13-11-19(28-29)16-26-23(25-12-10-21-5-3-15-30-21)27-17-22-4-1-2-14-31-22/h3,5-9,11,13,15,22H,1-2,4,10,12,14,16-17H2,(H2,25,26,27).

What are the key properties of 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?

2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine has a molecular weight of 425.51 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110052692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).