N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C24H27ClN4O3 — CID 55788932

IUPACN'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CCCc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H27ClN4O3/c1-2-3-6-16-29-24(32)20-10-5-4-9-19(20)22(28-29)23(31)27-26-21(30)11-7-8-17-12-14-18(25)15-13-17/h4-5,9-10,12-15H,2-3,6-8,11,16H2,1H3,(H,26,30)(H,27,31)
InChIKeyXRXWDMKTUDEUDG-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.02
Rot. Bonds9

About N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 55788932) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID55788932
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CCCc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H27ClN4O3/c1-2-3-6-16-29-24(32)20-10-5-4-9-19(20)22(28-29)23(31)27-26-21(30)11-7-8-17-12-14-18(25)15-13-17/h4-5,9-10,12-15H,2-3,6-8,11,16H2,1H3,(H,26,30)(H,27,31)
InChIKeyXRXWDMKTUDEUDG-UHFFFAOYSA-N
XLogP4.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55678680
N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788848
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 55788932) is N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)CCCc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is XRXWDMKTUDEUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-2-3-6-16-29-24(32)20-10-5-4-9-19(20)22(28-29)23(31)27-26-21(30)11-7-8-17-12-14-18(25)15-13-17/h4-5,9-10,12-15H,2-3,6-8,11,16H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 454.96 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55788932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).