N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C22H20ClN5O4 — CID 55834674

IUPACN'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c2ccccc2c1=O
InChIInChI=1S/C22H20ClN5O4/c1-2-28-22(32)17-6-4-3-5-16(17)19(26-28)21(31)25-24-20(30)13-11-18(29)27(12-13)15-9-7-14(23)8-10-15/h3-10,13H,2,11-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyXHEAKSZBWUFZKC-UHFFFAOYSA-N
MW453.89 g/mol
LogP1.88
Rot. Bonds4

About N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 55834674) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID55834674
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC NameN'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c2ccccc2c1=O
InChIInChI=1S/C22H20ClN5O4/c1-2-28-22(32)17-6-4-3-5-16(17)19(26-28)21(31)25-24-20(30)13-11-18(29)27(12-13)15-9-7-14(23)8-10-15/h3-10,13H,2,11-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyXHEAKSZBWUFZKC-UHFFFAOYSA-N
XLogP1.88
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46584135
N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 124736422
N'-(2-chlorobenzoyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51179819
3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 42907780
N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 41101538
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
1-(4-chlorophenyl)-N'-(4-ethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55835061
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 55834674) is N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is XHEAKSZBWUFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-2-28-22(32)17-6-4-3-5-16(17)19(26-28)21(31)25-24-20(30)13-11-18(29)27(12-13)15-9-7-14(23)8-10-15/h3-10,13H,2,11-12H2,1H3,(H,24,30)(H,25,31).
What are the key properties of N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 453.89 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 55834674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).