1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C24H28FN7O — CID 111677718

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C24H28FN7O/c1-17(33-20-12-10-18(25)11-13-20)16-30-24(28-2)29-14-6-9-22-21(15-26)23(27)32(31-22)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14,16,27H2,1-2H3,(H2,28,29,30)
InChIKeyZLLQVUAYVGSBBB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.03
Rot. Bonds9

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111677718) has the molecular formula C24H28FN7O and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111677718
Molecular FormulaC24H28FN7O
Molecular Weight449.53 g/mol
Exact Mass449.23
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C24H28FN7O/c1-17(33-20-12-10-18(25)11-13-20)16-30-24(28-2)29-14-6-9-22-21(15-26)23(27)32(31-22)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14,16,27H2,1-2H3,(H2,28,29,30)
InChIKeyZLLQVUAYVGSBBB-UHFFFAOYSA-N
XLogP3.03
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.03
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]-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-propylguanidine
CID 111227471
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]-2-methyl-3-propylguanidine
CID 111226879
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-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-fluorophenyl)methyl]-2-methylguanidine
CID 111265683
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-(2-methylsulfanylethyl)guanidine
CID 111345563
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-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410052
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703377

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111677718) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is ZLLQVUAYVGSBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-17(33-20-12-10-18(25)11-13-20)16-30-24(28-2)29-14-6-9-22-21(15-26)23(27)32(31-22)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14,16,27H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 449.53 g/mol, XLogP of 3.03, 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]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111677718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).