2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C19H28IN7O — CID 111823434

IUPAC2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N.I
InChIInChI=1S/C19H27N7O.HI/c1-13-6-8-15(9-7-13)26-18(21)16(11-20)17(25-26)5-4-10-23-19(22)24-14(2)12-27-3;/h6-9,14H,4-5,10,12,21H2,1-3H3,(H3,22,23,24);1H
InChIKeyLENLKCVZDSEQOK-UHFFFAOYSA-N
MW497.39 g/mol
LogP2.12
Rot. Bonds8

About 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111823434) has the molecular formula C19H28IN7O and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111823434
Molecular FormulaC19H28IN7O
Molecular Weight497.39 g/mol
Exact Mass497.14
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N.I
InChIInChI=1S/C19H27N7O.HI/c1-13-6-8-15(9-7-13)26-18(21)16(11-20)17(25-26)5-4-10-23-19(22)24-14(2)12-27-3;/h6-9,14H,4-5,10,12,21H2,1-3H3,(H3,22,23,24);1H
InChIKeyLENLKCVZDSEQOK-UHFFFAOYSA-N
XLogP2.12
TPSA127.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 52.12
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 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111823434) is 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCc1nn(-c2ccc(C)cc2)c(N)c1C#N.I.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is LENLKCVZDSEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.HI/c1-13-6-8-15(9-7-13)26-18(21)16(11-20)17(25-26)5-4-10-23-19(22)24-14(2)12-27-3;/h6-9,14H,4-5,10,12,21H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 497.39 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111823434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).