N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C20H16N6O2 — CID 8929267

IUPACN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H16N6O2/c27-19-17-9-5-4-8-16(17)18(23-25-19)20(28)24-21-10-15-11-22-26(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,28)(H,25,27)/b21-10-
InChIKeyQJDIQRVKXZLEKJ-FBHDLOMBSA-N
MW372.39 g/mol
LogP1.93
Rot. Bonds5

About N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 8929267) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID8929267
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H16N6O2/c27-19-17-9-5-4-8-16(17)18(23-25-19)20(28)24-21-10-15-11-22-26(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,28)(H,25,27)/b21-10-
InChIKeyQJDIQRVKXZLEKJ-FBHDLOMBSA-N
XLogP1.93
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.93
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'}

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Related Compounds

N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-methylbenzamide
CID 8982077
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 8979035
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24610550
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974554
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 8979050
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 8929267) is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is QJDIQRVKXZLEKJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H16N6O2/c27-19-17-9-5-4-8-16(17)18(23-25-19)20(28)24-21-10-15-11-22-26(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,28)(H,25,27)/b21-10-.
What are the key properties of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 8929267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).