3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine

C23H26FN7 — CID 111823385

IUPAC3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C23H26FN7/c1-30(2)23(28-16-17-7-4-3-5-8-17)27-14-6-9-21-20(15-25)22(26)31(29-21)19-12-10-18(24)11-13-19/h3-5,7-8,10-13H,6,9,14,16,26H2,1-2H3,(H,27,28)
InChIKeyVLPDRYAWWZIGJN-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.11
Rot. Bonds7

About 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine (PubChem CID 111823385) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
PubChem CID111823385
Molecular FormulaC23H26FN7
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC Name3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C23H26FN7/c1-30(2)23(28-16-17-7-4-3-5-8-17)27-14-6-9-21-20(15-25)22(26)31(29-21)19-12-10-18(24)11-13-19/h3-5,7-8,10-13H,6,9,14,16,26H2,1-2H3,(H,27,28)
InChIKeyVLPDRYAWWZIGJN-UHFFFAOYSA-N
XLogP3.11
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?
The IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine (CID 111823385) is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine.
What is the SMILES notation for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?
The canonical SMILES for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?
The InChIKey is VLPDRYAWWZIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7/c1-30(2)23(28-16-17-7-4-3-5-8-17)27-14-6-9-21-20(15-25)22(26)31(29-21)19-12-10-18(24)11-13-19/h3-5,7-8,10-13H,6,9,14,16,26H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine has a molecular weight of 419.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine is sourced from PubChem (CID 111823385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).