1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine

C17H23N7 — CID 111722599

IUPAC1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N
InChIInChI=1S/C17H23N7/c1-12-6-8-13(9-7-12)24-16(19)14(11-18)15(23-24)5-4-10-22-17(20-2)21-3/h6-9H,4-5,10,19H2,1-3H3,(H2,20,21,22)
InChIKeyZZGNJAYWKINJHX-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.36
Rot. Bonds5

About 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine (PubChem CID 111722599) has the molecular formula C17H23N7 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine
PubChem CID111722599
Molecular FormulaC17H23N7
Molecular Weight325.42 g/mol
Exact Mass325.20
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N
InChIInChI=1S/C17H23N7/c1-12-6-8-13(9-7-12)24-16(19)14(11-18)15(23-24)5-4-10-22-17(20-2)21-3/h6-9H,4-5,10,19H2,1-3H3,(H2,20,21,22)
InChIKeyZZGNJAYWKINJHX-UHFFFAOYSA-N
XLogP1.36
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.36
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473721
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277332
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111938585
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111372561
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243435
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine
CID 111823473
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636141
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229726
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111208923

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine (CID 111722599) is 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine is C/N=C(\NC)NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine?
The InChIKey is ZZGNJAYWKINJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7/c1-12-6-8-13(9-7-12)24-16(19)14(11-18)15(23-24)5-4-10-22-17(20-2)21-3/h6-9H,4-5,10,19H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine?
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine has a molecular weight of 325.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).