N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C21H22N4O3 — CID 55341302

IUPACN'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCc1cccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C21H22N4O3/c1-12(2)25-21(28)17-10-6-5-9-16(17)18(24-25)20(27)23-22-19(26)15-11-7-8-13(3)14(15)4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyLSXANFAMFZOUHS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.67
Rot. Bonds3

About N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55341302) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55341302
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCc1cccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C21H22N4O3/c1-12(2)25-21(28)17-10-6-5-9-16(17)18(24-25)20(27)23-22-19(26)15-11-7-8-13(3)14(15)4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyLSXANFAMFZOUHS-UHFFFAOYSA-N
XLogP2.67
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475
N'-(4,5-dichloro-6-methylpyridine-3-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 71914401
N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)benzo[f]quinoline-5-carbohydrazide
CID 55786854
N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55616857
N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55915072
N'-(5-chloro-2-methoxybenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874893
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 27566548

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55341302) is N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is Cc1cccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1C.
What is the InChIKey of N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is LSXANFAMFZOUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)25-21(28)17-10-6-5-9-16(17)18(24-25)20(27)23-22-19(26)15-11-7-8-13(3)14(15)4/h5-12H,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 378.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55341302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).