1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C21H32IN7O — CID 111945928

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I
InChIInChI=1S/C21H31N7O.HI/c1-3-29-15-8-7-13-25-21(24-2)26-14-9-12-19-18(16-22)20(23)28(27-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-15,23H2,1-2H3,(H2,24,25,26);1H
InChIKeyYULTWFUSNLGTNQ-UHFFFAOYSA-N
MW525.44 g/mol
LogP2.86
Rot. Bonds11

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111945928) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111945928
Molecular FormulaC21H32IN7O
Molecular Weight525.44 g/mol
Exact Mass525.17
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I
InChIInChI=1S/C21H31N7O.HI/c1-3-29-15-8-7-13-25-21(24-2)26-14-9-12-19-18(16-22)20(23)28(27-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-15,23H2,1-2H3,(H2,24,25,26);1H
InChIKeyYULTWFUSNLGTNQ-UHFFFAOYSA-N
XLogP2.86
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111945928) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is YULTWFUSNLGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-3-29-15-8-7-13-25-21(24-2)26-14-9-12-19-18(16-22)20(23)28(27-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-15,23H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).