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

C24H28FN7O — CID 111006327

IUPAC2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOc1ccccc1
InChIInChI=1S/C24H28FN7O/c1-2-28-24(30-15-16-33-20-7-4-3-5-8-20)29-14-6-9-22-21(17-26)23(27)32(31-22)19-12-10-18(25)11-13-19/h3-5,7-8,10-13H,2,6,9,14-16,27H2,1H3,(H2,28,29,30)
InChIKeyLSFVRFGVGZRVBX-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.03
Rot. Bonds10

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111006327) has the molecular formula C24H28FN7O and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
PubChem CID111006327
Molecular FormulaC24H28FN7O
Molecular Weight449.53 g/mol
Exact Mass449.23
IUPAC Name2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOc1ccccc1
InChIInChI=1S/C24H28FN7O/c1-2-28-24(30-15-16-33-20-7-4-3-5-8-20)29-14-6-9-22-21(17-26)23(27)32(31-22)19-12-10-18(25)11-13-19/h3-5,7-8,10-13H,2,6,9,14-16,27H2,1H3,(H2,28,29,30)
InChIKeyLSFVRFGVGZRVBX-UHFFFAOYSA-N
XLogP3.03
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942142
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-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
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-pentylguanidine
CID 111129946
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-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471181
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-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989160
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277332
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349340
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717093

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-phenoxyethyl)guanidine?
The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (CID 111006327) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCOc1ccccc1.
What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is LSFVRFGVGZRVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-2-28-24(30-15-16-33-20-7-4-3-5-8-20)29-14-6-9-22-21(17-26)23(27)32(31-22)19-12-10-18(25)11-13-19/h3-5,7-8,10-13H,2,6,9,14-16,27H2,1H3,(H2,28,29,30).
What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 449.53 g/mol, XLogP of 3.03, 10 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-phenoxyethyl)guanidine is sourced from PubChem (CID 111006327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).