ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate

C19H21N5O4 — CID 8811932

IUPACethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCCCn1nc(C(=O)NN/C=C(\C#N)C(=O)OCC)c2ccccc2c1=O
InChIInChI=1S/C19H21N5O4/c1-3-5-10-24-18(26)15-9-7-6-8-14(15)16(23-24)17(25)22-21-12-13(11-20)19(27)28-4-2/h6-9,12,21H,3-5,10H2,1-2H3,(H,22,25)/b13-12+
InChIKeyDREUDXYYBKKEBH-OUKQBFOZSA-N
MW383.41 g/mol
LogP1.40
Rot. Bonds8

About ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate (PubChem CID 8811932) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
PubChem CID8811932
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCCCn1nc(C(=O)NN/C=C(\C#N)C(=O)OCC)c2ccccc2c1=O
InChIInChI=1S/C19H21N5O4/c1-3-5-10-24-18(26)15-9-7-6-8-14(15)16(23-24)17(25)22-21-12-13(11-20)19(27)28-4-2/h6-9,12,21H,3-5,10H2,1-2H3,(H,22,25)/b13-12+
InChIKeyDREUDXYYBKKEBH-OUKQBFOZSA-N
XLogP1.40
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
CID 55350443
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate (CID 8811932) is ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate is CCCCn1nc(C(=O)NN/C=C(\C#N)C(=O)OCC)c2ccccc2c1=O.
What is the InChIKey of ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate?
The InChIKey is DREUDXYYBKKEBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-3-5-10-24-18(26)15-9-7-6-8-14(15)16(23-24)17(25)22-21-12-13(11-20)19(27)28-4-2/h6-9,12,21H,3-5,10H2,1-2H3,(H,22,25)/b13-12+.
What are the key properties of ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate has a molecular weight of 383.41 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).