1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C20H29ClIN5O — CID 111656197

About 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111656197) has the molecular formula C20H29ClIN5O and a molecular weight of 517.84 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111656197
• Molecular Formula: C20H29ClIN5O
• Molecular Weight: 517.84 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C20H28ClN5O.HI/c1-4-22-18(23-13-19(2,27)16-11-25-26(3)12-16)24-14-20(9-10-20)15-5-7-17(21)8-6-15;/h5-8,11-12,27H,4,9-10,13-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: QVMMVYVUSYPONI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111656197) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(Cl)cc2)CC1.I.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is QVMMVYVUSYPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O.HI/c1-4-22-18(23-13-19(2,27)16-11-25-26(3)12-16)24-14-20(9-10-20)15-5-7-17(21)8-6-15;/h5-8,11-12,27H,4,9-10,13-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 517.84 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111656197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).