(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride

C25H21ClN4O2 — CID 10694625

IUPAC(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride
SMILESCc1ccc(/C(Cl)=N\NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O2/c1-17-11-13-19(14-12-17)24(26)28-27-23(31)16-30-25(32)21-10-6-5-9-20(21)22(29-30)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31)/b28-24+
InChIKeyTUMXSOGOSIILLK-ZZIIXHQDSA-N
MW444.92 g/mol
LogP4.01
Rot. Bonds6

About (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride

(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride (PubChem CID 10694625) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride.

Molecular Properties

Compound Name(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride
PubChem CID10694625
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride
SMILESCc1ccc(/C(Cl)=N\NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O2/c1-17-11-13-19(14-12-17)24(26)28-27-23(31)16-30-25(32)21-10-6-5-9-20(21)22(29-30)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31)/b28-24+
InChIKeyTUMXSOGOSIILLK-ZZIIXHQDSA-N
XLogP4.01
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate
CID 10670771
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 119073265
2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20875983
N-(2-benzylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208461
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride?
The IUPAC name of (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride (CID 10694625) is (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride.
What is the SMILES notation for (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride?
The canonical SMILES for (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride is Cc1ccc(/C(Cl)=N\NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride?
The InChIKey is TUMXSOGOSIILLK-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-17-11-13-19(14-12-17)24(26)28-27-23(31)16-30-25(32)21-10-6-5-9-20(21)22(29-30)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31)/b28-24+.
What are the key properties of (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride?
(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride has a molecular weight of 444.92 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride is sourced from PubChem (CID 10694625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).