N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C23H23N5O3 — CID 55700555

IUPACN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccccc2-c2noc(C)n2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(26-28)22(29)25-19-13-8-7-12-18(19)21-24-15(2)31-27-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,29)
InChIKeyISBBBUXCUFQXMC-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55700555) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55700555
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccccc2-c2noc(C)n2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(26-28)22(29)25-19-13-8-7-12-18(19)21-24-15(2)31-27-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,29)
InChIKeyISBBBUXCUFQXMC-UHFFFAOYSA-N
XLogP4.20
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55765631
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 8502691
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
CID 3570049
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
1,3-dimethyl-2,4-dioxo-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)pyrido[2,3-d]pyrimidine-7-carbohydrazide
CID 55568713
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55700555) is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccccc2-c2noc(C)n2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is ISBBBUXCUFQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(26-28)22(29)25-19-13-8-7-12-18(19)21-24-15(2)31-27-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55700555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).