N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C22H19N7O5 — CID 55786736

IUPACN'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H19N7O5/c1-13(2)28-22(32)18-6-4-3-5-17(18)19(26-28)21(31)25-24-20(30)14-11-23-27(12-14)15-7-9-16(10-8-15)29(33)34/h3-13H,1-2H3,(H,24,30)(H,25,31)
InChIKeyYKRAWNKQCYWIKE-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.15
Rot. Bonds5

About N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55786736) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55786736
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC NameN'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H19N7O5/c1-13(2)28-22(32)18-6-4-3-5-17(18)19(26-28)21(31)25-24-20(30)14-11-23-27(12-14)15-7-9-16(10-8-15)29(33)34/h3-13H,1-2H3,(H,24,30)(H,25,31)
InChIKeyYKRAWNKQCYWIKE-UHFFFAOYSA-N
XLogP2.15
TPSA154.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-nitro-2-piperidin-1-ylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341355
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55616857
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55840739
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N'-(4,5-dichloro-6-methylpyridine-3-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 71914401
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55786736) is N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is CC(C)n1nc(C(=O)NNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is YKRAWNKQCYWIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-13(2)28-22(32)18-6-4-3-5-17(18)19(26-28)21(31)25-24-20(30)14-11-23-27(12-14)15-7-9-16(10-8-15)29(33)34/h3-13H,1-2H3,(H,24,30)(H,25,31).
What are the key properties of N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 461.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55786736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).