1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine

C21H30FN7S — CID 111610992

IUPAC1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C21H30FN7S/c1-5-25-20(27-14-21(2,3)30-4)26-12-6-7-18-17(13-23)19(24)29(28-18)16-10-8-15(22)9-11-16/h8-11H,5-7,12,14,24H2,1-4H3,(H2,25,26,27)
InChIKeyWYYDDMOQIPLUCE-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.09
Rot. Bonds9

About 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111610992) has the molecular formula C21H30FN7S and a molecular weight of 431.59 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111610992
Molecular FormulaC21H30FN7S
Molecular Weight431.59 g/mol
Exact Mass431.23
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C21H30FN7S/c1-5-25-20(27-14-21(2,3)30-4)26-12-6-7-18-17(13-23)19(24)29(28-18)16-10-8-15(22)9-11-16/h8-11H,5-7,12,14,24H2,1-4H3,(H2,25,26,27)
InChIKeyWYYDDMOQIPLUCE-UHFFFAOYSA-N
XLogP3.09
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.09
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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344531
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-pentylguanidine
CID 111129946
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230969
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942142
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-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135766
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239560
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111902760
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006327
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
CID 110952988

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111610992) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)(C)SC)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is WYYDDMOQIPLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7S/c1-5-25-20(27-14-21(2,3)30-4)26-12-6-7-18-17(13-23)19(24)29(28-18)16-10-8-15(22)9-11-16/h8-11H,5-7,12,14,24H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 431.59 g/mol, XLogP of 3.09, 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-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111610992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).