N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C23H32N8O — CID 111727469

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H32N8O/c1-26-23(30-11-9-19(17-30)29-12-14-32-15-13-29)27-10-5-8-21-20(16-24)22(25)31(28-21)18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-15,17,25H2,1H3,(H,26,27)
InChIKeyQAZNVZOIHSHWQJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.24
Rot. Bonds6

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111727469) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111727469
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H32N8O/c1-26-23(30-11-9-19(17-30)29-12-14-32-15-13-29)27-10-5-8-21-20(16-24)22(25)31(28-21)18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-15,17,25H2,1H3,(H,26,27)
InChIKeyQAZNVZOIHSHWQJ-UHFFFAOYSA-N
XLogP1.24
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111727469) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is QAZNVZOIHSHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-26-23(30-11-9-19(17-30)29-12-14-32-15-13-29)27-10-5-8-21-20(16-24)22(25)31(28-21)18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-15,17,25H2,1H3,(H,26,27).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111727469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).