N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide

C23H32FN7 — CID 111154257

IUPACN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC(C)CC(C)C1
InChIInChI=1S/C23H32FN7/c1-4-27-23(30-14-16(2)12-17(3)15-30)28-11-5-6-21-20(13-25)22(26)31(29-21)19-9-7-18(24)8-10-19/h7-10,16-17H,4-6,11-12,14-15,26H2,1-3H3,(H,27,28)
InChIKeyDSXCIGDZPQAZQJ-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.34
Rot. Bonds6

About N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide (PubChem CID 111154257) has the molecular formula C23H32FN7 and a molecular weight of 425.56 g/mol. Its IUPAC name is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
PubChem CID111154257
Molecular FormulaC23H32FN7
Molecular Weight425.56 g/mol
Exact Mass425.27
IUPAC NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC(C)CC(C)C1
InChIInChI=1S/C23H32FN7/c1-4-27-23(30-14-16(2)12-17(3)15-30)28-11-5-6-21-20(13-25)22(26)31(29-21)19-9-7-18(24)8-10-19/h7-10,16-17H,4-6,11-12,14-15,26H2,1-3H3,(H,27,28)
InChIKeyDSXCIGDZPQAZQJ-UHFFFAOYSA-N
XLogP3.34
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.34
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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Related Compounds

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443078
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485930
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256147
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-(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-methoxyethyl)guanidine
CID 110942142
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-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894400
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
CID 110951718
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-phenoxyethyl)guanidine
CID 111006327

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide?
The IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide (CID 111154257) is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC(C)CC(C)C1.
What is the InChIKey of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide?
The InChIKey is DSXCIGDZPQAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7/c1-4-27-23(30-14-16(2)12-17(3)15-30)28-11-5-6-21-20(13-25)22(26)31(29-21)19-9-7-18(24)8-10-19/h7-10,16-17H,4-6,11-12,14-15,26H2,1-3H3,(H,27,28).
What are the key properties of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide?
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide has a molecular weight of 425.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111154257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).