N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

C25H30N4O3 — CID 60596220

IUPACN'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CC(C)(C)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-4-5-11-16-29-24(32)20-15-10-9-14-19(20)22(28-29)23(31)27-26-21(30)17-25(2,3)18-12-7-6-8-13-18/h6-10,12-15H,4-5,11,16-17H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyFJKZLQMVLKHVDQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.72
Rot. Bonds8

About N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 60596220) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID60596220
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CC(C)(C)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-4-5-11-16-29-24(32)20-15-10-9-14-19(20)22(28-29)23(31)27-26-21(30)17-25(2,3)18-12-7-6-8-13-18/h6-10,12-15H,4-5,11,16-17H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyFJKZLQMVLKHVDQ-UHFFFAOYSA-N
XLogP3.72
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.72
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

4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
CID 26006941
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55678680

Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 60596220) is N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)CC(C)(C)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is FJKZLQMVLKHVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-5-11-16-29-24(32)20-15-10-9-14-19(20)22(28-29)23(31)27-26-21(30)17-25(2,3)18-12-7-6-8-13-18/h6-10,12-15H,4-5,11,16-17H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 434.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 60596220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).