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

C19H26FN7O — CID 110942142

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOC
InChIInChI=1S/C19H26FN7O/c1-3-23-19(25-11-12-28-2)24-10-4-5-17-16(13-21)18(22)27(26-17)15-8-6-14(20)7-9-15/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,25)
InChIKeyVCAVUZMPCLIRFH-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.60
Rot. Bonds9

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine (PubChem CID 110942142) has the molecular formula C19H26FN7O and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
PubChem CID110942142
Molecular FormulaC19H26FN7O
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOC
InChIInChI=1S/C19H26FN7O/c1-3-23-19(25-11-12-28-2)24-10-4-5-17-16(13-21)18(22)27(26-17)15-8-6-14(20)7-9-15/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,25)
InChIKeyVCAVUZMPCLIRFH-UHFFFAOYSA-N
XLogP1.60
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.60
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-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-pentylguanidine
CID 111129946
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006327
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-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344531
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-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989160
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471181
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256147
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610992
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
CID 111823419
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230969

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine (CID 110942142) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOC.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
The InChIKey is VCAVUZMPCLIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O/c1-3-23-19(25-11-12-28-2)24-10-4-5-17-16(13-21)18(22)27(26-17)15-8-6-14(20)7-9-15/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine has a molecular weight of 387.46 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110942142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).