N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide

C21H17N5O4 — CID 34057526

IUPACN'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)on1
InChIInChI=1S/C21H17N5O4/c1-13-11-17(30-25-13)19(27)22-23-20(28)18-15-9-5-6-10-16(15)21(29)26(24-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27)(H,23,28)
InChIKeyXOLHMEHXFKDXMG-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.82
Rot. Bonds4

About N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide

N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide (PubChem CID 34057526) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
PubChem CID34057526
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)on1
InChIInChI=1S/C21H17N5O4/c1-13-11-17(30-25-13)19(27)22-23-20(28)18-15-9-5-6-10-16(15)21(29)26(24-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27)(H,23,28)
InChIKeyXOLHMEHXFKDXMG-UHFFFAOYSA-N
XLogP1.82
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N'-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 25494783
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
3-benzyl-4-oxo-N'-(2-oxochromene-3-carbonyl)phthalazine-1-carbohydrazide
CID 4995460
3-benzyl-N'-(2,3-dihydro-1H-indene-5-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 34057571
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N'-(2-naphthalen-1-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 24636832
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide?
The IUPAC name of N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide (CID 34057526) is N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide.
What is the SMILES notation for N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide?
The canonical SMILES for N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)on1.
What is the InChIKey of N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide?
The InChIKey is XOLHMEHXFKDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-13-11-17(30-25-13)19(27)22-23-20(28)18-15-9-5-6-10-16(15)21(29)26(24-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide?
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide has a molecular weight of 403.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide is sourced from PubChem (CID 34057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).