1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

C23H31FIN7 — CID 111209185

IUPAC1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCC1=CCCCC1.I
InChIInChI=1S/C23H30FN7.HI/c1-27-23(29-15-13-17-6-3-2-4-7-17)28-14-5-8-21-20(16-25)22(26)31(30-21)19-11-9-18(24)10-12-19;/h6,9-12H,2-5,7-8,13-15,26H2,1H3,(H2,27,28,29);1H
InChIKeyVYJGCCYLWXVYAZ-UHFFFAOYSA-N
MW551.45 g/mol
LogP4.07
Rot. Bonds8

About 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111209185) has the molecular formula C23H31FIN7 and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111209185
Molecular FormulaC23H31FIN7
Molecular Weight551.45 g/mol
Exact Mass551.17
IUPAC Name1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCC1=CCCCC1.I
InChIInChI=1S/C23H30FN7.HI/c1-27-23(29-15-13-17-6-3-2-4-7-17)28-14-5-8-21-20(16-25)22(26)31(30-21)19-11-9-18(24)10-12-19;/h6,9-12H,2-5,7-8,13-15,26H2,1H3,(H2,27,28,29);1H
InChIKeyVYJGCCYLWXVYAZ-UHFFFAOYSA-N
XLogP4.07
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 54.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
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-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469787
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266120
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-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259246
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710057
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523781
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881268
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176051

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111209185) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VYJGCCYLWXVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7.HI/c1-27-23(29-15-13-17-6-3-2-4-7-17)28-14-5-8-21-20(16-25)22(26)31(30-21)19-11-9-18(24)10-12-19;/h6,9-12H,2-5,7-8,13-15,26H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 551.45 g/mol, XLogP of 4.07, 8 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-fluorophenyl)pyrazol-3-yl]propyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).