1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

C19H31N5O2 — CID 111672350

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111672350) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• PubChem CID: 111672350
• Molecular Formula: C19H31N5O2
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.25
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)Cn1nc(C)cc1C
• InChI: InChI=1S/C19H31N5O2/c1-6-20-18(22-13-19(5,25)17-8-7-9-26-17)21-11-14(2)12-24-16(4)10-15(3)23-24/h7-10,14,25H,6,11-13H2,1-5H3,(H2,20,21,22)
• InChIKey: NYMNDMNGPKHBLD-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	2.19
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-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111672350) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)Cn1nc(C)cc1C.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The InChIKey is NYMNDMNGPKHBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-6-20-18(22-13-19(5,25)17-8-7-9-26-17)21-11-14(2)12-24-16(4)10-15(3)23-24/h7-10,14,25H,6,11-13H2,1-5H3,(H2,20,21,22).

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111672350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).