N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C25H24ClN5O3 — CID 33222868

IUPACN'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C25H24ClN5O3/c1-4-13-30-25(34)19-8-6-5-7-18(19)22(29-30)24(33)28-27-23(32)20-14-17(11-12-21(20)26)31-15(2)9-10-16(31)3/h5-12,14H,4,13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyVWIXOWUXDHVBHG-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.94
Rot. Bonds5

About N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 33222868) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID33222868
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC NameN'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C25H24ClN5O3/c1-4-13-30-25(34)19-8-6-5-7-18(19)22(29-30)24(33)28-27-23(32)20-14-17(11-12-21(20)26)31-15(2)9-10-16(31)3/h5-12,14H,4,13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyVWIXOWUXDHVBHG-UHFFFAOYSA-N
XLogP3.94
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26876179
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N'-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 33488877
N'-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26949623
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate
CID 55630447

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 33222868) is N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is VWIXOWUXDHVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-4-13-30-25(34)19-8-6-5-7-18(19)22(29-30)24(33)28-27-23(32)20-14-17(11-12-21(20)26)31-15(2)9-10-16(31)3/h5-12,14H,4,13H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 477.95 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 33222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).