N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C22H20N6O2 — CID 9176900

IUPACN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H20N6O2/c1-14-19(15(2)28(27-14)13-16-8-4-3-5-9-16)12-23-25-22(30)20-17-10-6-7-11-18(17)21(29)26-24-20/h3-12H,13H2,1-2H3,(H,25,30)(H,26,29)/b23-12-
InChIKeyAUNXDIZDGGMAOI-FMCGGJTJSA-N
MW400.44 g/mol
LogP2.55
Rot. Bonds5

About N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176900) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176900
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H20N6O2/c1-14-19(15(2)28(27-14)13-16-8-4-3-5-9-16)12-23-25-22(30)20-17-10-6-7-11-18(17)21(29)26-24-20/h3-12H,13H2,1-2H3,(H,25,30)(H,26,29)/b23-12-
InChIKeyAUNXDIZDGGMAOI-FMCGGJTJSA-N
XLogP2.55
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8929267
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176937
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176900) is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is AUNXDIZDGGMAOI-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-19(15(2)28(27-14)13-16-8-4-3-5-9-16)12-23-25-22(30)20-17-10-6-7-11-18(17)21(29)26-24-20/h3-12H,13H2,1-2H3,(H,25,30)(H,26,29)/b23-12-.
What are the key properties of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).