1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

C22H31N5O2 — CID 111280899

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (PubChem CID 111280899) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
• PubChem CID: 111280899
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
• SMILES: C#CCOc1cc(C/N=C(\NCC)NCCCn2nc(C)cc2C)ccc1OC
• InChI: InChI=1S/C22H31N5O2/c1-6-13-29-21-15-19(9-10-20(21)28-5)16-25-22(23-7-2)24-11-8-12-27-18(4)14-17(3)26-27/h1,9-10,14-15H,7-8,11-13,16H2,2-5H3,(H2,23,24,25)
• InChIKey: ACQUKVXXUYHDTE-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (CID 111280899) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is C#CCOc1cc(C/N=C(\NCC)NCCCn2nc(C)cc2C)ccc1OC.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?

The InChIKey is ACQUKVXXUYHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-6-13-29-21-15-19(9-10-20(21)28-5)16-25-22(23-7-2)24-11-8-12-27-18(4)14-17(3)26-27/h1,9-10,14-15H,7-8,11-13,16H2,2-5H3,(H2,23,24,25).

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111280899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).