3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide

C21H16N4O2 — CID 26592291

IUPAC3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
SMILESO=C(Nc1cccnc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O2/c26-20(23-16-9-6-12-22-13-16)19-17-10-4-5-11-18(17)21(27)25(24-19)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,23,26)
InChIKeyIFRMMADEZLCXCA-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.09
Rot. Bonds4

About 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide

3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide (PubChem CID 26592291) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
PubChem CID26592291
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
SMILESO=C(Nc1cccnc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O2/c26-20(23-16-9-6-12-22-13-16)19-17-10-4-5-11-18(17)21(27)25(24-19)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,23,26)
InChIKeyIFRMMADEZLCXCA-UHFFFAOYSA-N
XLogP3.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-(5-phenyl-2-pyridinyl)phthalazine-1-carboxamide
CID 55951930
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide (CID 26592291) is 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide is O=C(Nc1cccnc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide?
The InChIKey is IFRMMADEZLCXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20(23-16-9-6-12-22-13-16)19-17-10-4-5-11-18(17)21(27)25(24-19)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,23,26).
What are the key properties of 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide?
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide is sourced from PubChem (CID 26592291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).