N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

C21H30N4O3S — CID 55923112

IUPACN'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C(C)SCCCC)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O3S/c1-4-6-10-13-25-21(28)17-12-9-8-11-16(17)18(24-25)20(27)23-22-19(26)15(3)29-14-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyDWHOZJFOUWKGAR-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.27
Rot. Bonds10

About N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 55923112) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID55923112
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C(C)SCCCC)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O3S/c1-4-6-10-13-25-21(28)17-12-9-8-11-16(17)18(24-25)20(27)23-22-19(26)15(3)29-14-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyDWHOZJFOUWKGAR-UHFFFAOYSA-N
XLogP3.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55913406
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
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'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
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'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 55923112) is N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)C(C)SCCCC)c2ccccc2c1=O.
What is the InChIKey of N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is DWHOZJFOUWKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-6-10-13-25-21(28)17-12-9-8-11-16(17)18(24-25)20(27)23-22-19(26)15(3)29-14-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 418.56 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55923112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).