4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide

C20H21N3O2 — CID 7779349

IUPAC4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
SMILESCCCCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-2-3-9-14-21-19(24)18-16-12-7-8-13-17(16)20(25)23(22-18)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,21,24)
InChIKeyDUSWCQQYNXSBAN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.31
Rot. Bonds6

About 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide

4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide (PubChem CID 7779349) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
PubChem CID7779349
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
SMILESCCCCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-2-3-9-14-21-19(24)18-16-12-7-8-13-17(16)20(25)23(22-18)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,21,24)
InChIKeyDUSWCQQYNXSBAN-UHFFFAOYSA-N
XLogP3.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
4-oxo-3-phenyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 24583740
4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
CID 8733517
N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 55724601
4-oxo-3-phenyl-N-(2-pyridin-2-ylethyl)phthalazine-1-carboxamide
CID 46652657
N-[2-(4-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2086576
4-oxo-3-phenyl-N-[(2S)-2-phenylbutyl]phthalazine-1-carboxamide
CID 27862617
N-[(2-methylphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9104456
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9472874
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
4-oxo-3-phenyl-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264776

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide (CID 7779349) is 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide is CCCCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide?
The InChIKey is DUSWCQQYNXSBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-9-14-21-19(24)18-16-12-7-8-13-17(16)20(25)23(22-18)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,21,24).
What are the key properties of 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide?
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 7779349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).