N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C23H24N4O4 — CID 7979951

IUPACN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)ccc2C)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O4/c1-4-27-23(31)17-8-6-5-7-16(17)21(26-27)22(30)25-24-20(29)12-11-19(28)18-13-14(2)9-10-15(18)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyLOXOCWKPCPDIGI-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.46
Rot. Bonds6

About N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 7979951) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID7979951
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)ccc2C)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O4/c1-4-27-23(31)17-8-6-5-7-16(17)21(26-27)22(30)25-24-20(29)12-11-19(28)18-13-14(2)9-10-15(18)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyLOXOCWKPCPDIGI-UHFFFAOYSA-N
XLogP2.46
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4822586
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 40717339
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N-[3-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4806035
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-ethyl-4-oxo-N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]phthalazine-1-carbohydrazide
CID 24532217
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838624
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 7979951) is N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)ccc2C)c2ccccc2c1=O.
What is the InChIKey of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is LOXOCWKPCPDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-4-27-23(31)17-8-6-5-7-16(17)21(26-27)22(30)25-24-20(29)12-11-19(28)18-13-14(2)9-10-15(18)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 420.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 7979951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).