N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide

C22H30FN7S — CID 109485930

IUPACN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CCSC(CC)C1
InChIInChI=1S/C22H30FN7S/c1-3-18-15-29(12-13-31-18)22(26-4-2)27-11-5-6-20-19(14-24)21(25)30(28-20)17-9-7-16(23)8-10-17/h7-10,18H,3-6,11-13,15,25H2,1-2H3,(H,26,27)
InChIKeyKHJANRSKNRZVJU-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.19
Rot. Bonds7

About N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109485930) has the molecular formula C22H30FN7S and a molecular weight of 443.60 g/mol. Its IUPAC name is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109485930
Molecular FormulaC22H30FN7S
Molecular Weight443.60 g/mol
Exact Mass443.23
IUPAC NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CCSC(CC)C1
InChIInChI=1S/C22H30FN7S/c1-3-18-15-29(12-13-31-18)22(26-4-2)27-11-5-6-20-19(14-24)21(25)30(28-20)17-9-7-16(23)8-10-17/h7-10,18H,3-6,11-13,15,25H2,1-2H3,(H,26,27)
InChIKeyKHJANRSKNRZVJU-UHFFFAOYSA-N
XLogP3.19
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154257
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
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-(4-methylcyclohexyl)guanidine
CID 111256147
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-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
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111823377

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide (CID 109485930) is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CCSC(CC)C1.
What is the InChIKey of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is KHJANRSKNRZVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7S/c1-3-18-15-29(12-13-31-18)22(26-4-2)27-11-5-6-20-19(14-24)21(25)30(28-20)17-9-7-16(23)8-10-17/h7-10,18H,3-6,11-13,15,25H2,1-2H3,(H,26,27).
What are the key properties of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide?
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 443.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).