3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide

C25H19N5O5 — CID 24636765

IUPAC3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19N5O5/c31-22(15-14-18-10-4-7-13-21(18)30(34)35)26-27-24(32)23-19-11-5-6-12-20(19)25(33)29(28-23)16-17-8-2-1-3-9-17/h1-15H,16H2,(H,26,31)(H,27,32)/b15-14+
InChIKeyQVFHADCNGBOITJ-CCEZHUSRSA-N
MW469.46 g/mol
LogP2.83
Rot. Bonds6

About 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide

3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 24636765) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID24636765
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19N5O5/c31-22(15-14-18-10-4-7-13-21(18)30(34)35)26-27-24(32)23-19-11-5-6-12-20(19)25(33)29(28-23)16-17-8-2-1-3-9-17/h1-15H,16H2,(H,26,31)(H,27,32)/b15-14+
InChIKeyQVFHADCNGBOITJ-CCEZHUSRSA-N
XLogP2.83
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9462953
3-methyl-N'-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
CID 24616172
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526
4-bromo-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 26912181
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
3-benzyl-N'-(2,3-dihydro-1H-indene-5-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 34057571
N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479330
3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 42907780
3-benzyl-4-oxo-N'-(2-oxochromene-3-carbonyl)phthalazine-1-carbohydrazide
CID 4995460

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide (CID 24636765) is 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is QVFHADCNGBOITJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H19N5O5/c31-22(15-14-18-10-4-7-13-21(18)30(34)35)26-27-24(32)23-19-11-5-6-12-20(19)25(33)29(28-23)16-17-8-2-1-3-9-17/h1-15H,16H2,(H,26,31)(H,27,32)/b15-14+.
What are the key properties of 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide?
3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 469.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 24636765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).