3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C22H28N8S — CID 109423334

IUPAC3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)N(C)Cc1csc(C)n1
InChIInChI=1S/C22H28N8S/c1-15-7-9-18(10-8-15)30-21(24)19(12-23)20(28-30)6-5-11-26-22(25-3)29(4)13-17-14-31-16(2)27-17/h7-10,14H,5-6,11,13,24H2,1-4H3,(H,25,26)
InChIKeyBUBVPJSMHPYZKK-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.04
Rot. Bonds7

About 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423334) has the molecular formula C22H28N8S and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423334
Molecular FormulaC22H28N8S
Molecular Weight436.59 g/mol
Exact Mass436.22
IUPAC Name3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)N(C)Cc1csc(C)n1
InChIInChI=1S/C22H28N8S/c1-15-7-9-18(10-8-15)30-21(24)19(12-23)20(28-30)6-5-11-26-22(25-3)29(4)13-17-14-31-16(2)27-17/h7-10,14H,5-6,11,13,24H2,1-4H3,(H,25,26)
InChIKeyBUBVPJSMHPYZKK-UHFFFAOYSA-N
XLogP3.04
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420817
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-(cyclobutylmethyl)guanidine
CID 111823473
N-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-4,5-dimethylfuran-2-carboxamide
CID 166225208
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109421549
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422112

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423334) is 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is BUBVPJSMHPYZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8S/c1-15-7-9-18(10-8-15)30-21(24)19(12-23)20(28-30)6-5-11-26-22(25-3)29(4)13-17-14-31-16(2)27-17/h7-10,14H,5-6,11,13,24H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 436.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).