2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C23H34IN7 — CID 109498793

IUPAC2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCC.I
InChIInChI=1S/C23H33N7.HI/c1-5-7-8-16-29(4)23(26-6-2)27-15-9-10-21-20(17-24)22(25)30(28-21)19-13-11-18(3)12-14-19;/h5,11-14H,1,6-10,15-16,25H2,2-4H3,(H,26,27);1H
InChIKeyLQDNPTXECQQOEH-UHFFFAOYSA-N
MW535.48 g/mol
LogP4.05
Rot. Bonds10

About 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498793) has the molecular formula C23H34IN7 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498793
Molecular FormulaC23H34IN7
Molecular Weight535.48 g/mol
Exact Mass535.19
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCC.I
InChIInChI=1S/C23H33N7.HI/c1-5-7-8-16-29(4)23(26-6-2)27-15-9-10-21-20(17-24)22(25)30(28-21)19-13-11-18(3)12-14-19;/h5,11-14H,1,6-10,15-16,25H2,2-4H3,(H,26,27);1H
InChIKeyLQDNPTXECQQOEH-UHFFFAOYSA-N
XLogP4.05
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498793) is 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)NCC.I.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is LQDNPTXECQQOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7.HI/c1-5-7-8-16-29(4)23(26-6-2)27-15-9-10-21-20(17-24)22(25)30(28-21)19-13-11-18(3)12-14-19;/h5,11-14H,1,6-10,15-16,25H2,2-4H3,(H,26,27);1H.
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 535.48 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).