3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide

C22H20N6O3 — CID 9369876

IUPAC3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(-n3nccc3C)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H20N6O3/c1-3-27-22(31)18-7-5-4-6-17(18)19(26-27)21(30)25-24-20(29)15-8-10-16(11-9-15)28-14(2)12-13-23-28/h4-13H,3H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyJYPFXSYIDJJMSD-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.99
Rot. Bonds4

About 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide

3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 9369876) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID9369876
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(-n3nccc3C)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H20N6O3/c1-3-27-22(31)18-7-5-4-6-17(18)19(26-27)21(30)25-24-20(29)15-8-10-16(11-9-15)28-14(2)12-13-23-28/h4-13H,3H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyJYPFXSYIDJJMSD-UHFFFAOYSA-N
XLogP1.99
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563575
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
N'-(4-methylbenzoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 2483637
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-(1-benzofuran-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838626
3-ethyl-N'-(3-methoxy-4-phenylmethoxybenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 27563734

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide (CID 9369876) is 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2ccc(-n3nccc3C)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is JYPFXSYIDJJMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-3-27-22(31)18-7-5-4-6-17(18)19(26-27)21(30)25-24-20(29)15-8-10-16(11-9-15)28-14(2)12-13-23-28/h4-13H,3H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide?
3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 416.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 9369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).