1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C23H27N7S — CID 111372561

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCSc1ccccc1
InChIInChI=1S/C23H27N7S/c1-26-23(28-15-16-31-19-11-6-3-7-12-19)27-14-8-13-21-20(17-24)22(25)30(29-21)18-9-4-2-5-10-18/h2-7,9-12H,8,13-16,25H2,1H3,(H2,26,27,28)
InChIKeyPOFSVWKQICPCPV-UHFFFAOYSA-N
MW433.59 g/mol
LogP3.22
Rot. Bonds9

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372561) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372561
Molecular FormulaC23H27N7S
Molecular Weight433.59 g/mol
Exact Mass433.20
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCSc1ccccc1
InChIInChI=1S/C23H27N7S/c1-26-23(28-15-16-31-19-11-6-3-7-12-19)27-14-8-13-21-20(17-24)22(25)30(29-21)18-9-4-2-5-10-18/h2-7,9-12H,8,13-16,25H2,1H3,(H2,26,27,28)
InChIKeyPOFSVWKQICPCPV-UHFFFAOYSA-N
XLogP3.22
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.22
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'}

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Related Compounds

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]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676636
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945928
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-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410052
2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382963
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111208923
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934340
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111175936

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111372561) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCSc1ccccc1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is POFSVWKQICPCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7S/c1-26-23(28-15-16-31-19-11-6-3-7-12-19)27-14-8-13-21-20(17-24)22(25)30(29-21)18-9-4-2-5-10-18/h2-7,9-12H,8,13-16,25H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 433.59 g/mol, XLogP of 3.22, 9 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]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).