N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide

C23H25N5O2 — CID 55651365

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
SMILESCC(OCc1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H25N5O2/c1-17(30-16-18-9-4-2-5-10-18)23(29)26-14-8-13-21-20(15-24)22(25)28(27-21)19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-14,16,25H2,1H3,(H,26,29)
InChIKeyLBHWQEJJUDTJMG-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.98
Rot. Bonds9

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide (PubChem CID 55651365) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
PubChem CID55651365
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
SMILESCC(OCc1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H25N5O2/c1-17(30-16-18-9-4-2-5-10-18)23(29)26-14-8-13-21-20(15-24)22(25)28(27-21)19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-14,16,25H2,1H3,(H,26,29)
InChIKeyLBHWQEJJUDTJMG-UHFFFAOYSA-N
XLogP2.98
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-2-phenylmethoxypropanamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide (CID 55651365) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide is CC(OCc1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide?
The InChIKey is LBHWQEJJUDTJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-17(30-16-18-9-4-2-5-10-18)23(29)26-14-8-13-21-20(15-24)22(25)28(27-21)19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-14,16,25H2,1H3,(H,26,29).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide has a molecular weight of 403.49 g/mol, XLogP of 2.98, 9 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-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide is sourced from PubChem (CID 55651365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).