N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C25H28N6O3 — CID 25373374

IUPACN'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cn2c(CC)nc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C25H28N6O3/c1-3-5-10-15-31-25(34)18-12-7-6-11-17(18)23(29-31)24(33)28-27-22(32)16-30-20-14-9-8-13-19(20)26-21(30)4-2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyYRRBJJHQYJURBU-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.96
Rot. Bonds8

About N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 25373374) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID25373374
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cn2c(CC)nc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C25H28N6O3/c1-3-5-10-15-31-25(34)18-12-7-6-11-17(18)23(29-31)24(33)28-27-22(32)16-30-20-14-9-8-13-19(20)26-21(30)4-2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyYRRBJJHQYJURBU-UHFFFAOYSA-N
XLogP2.96
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
CID 27679142
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
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
4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
CID 26006941
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 25373374) is N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)Cn2c(CC)nc3ccccc32)c2ccccc2c1=O.
What is the InChIKey of N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is YRRBJJHQYJURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-5-10-15-31-25(34)18-12-7-6-11-17(18)23(29-31)24(33)28-27-22(32)16-30-20-14-9-8-13-19(20)26-21(30)4-2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 460.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 25373374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).