3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide

C21H20N6O3 — CID 40672341

IUPAC3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCCCn1nc(C(=O)NNC(=O)c2n[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O3/c1-2-3-12-27-21(30)14-9-5-4-8-13(14)18(26-27)20(29)25-24-19(28)17-15-10-6-7-11-16(15)22-23-17/h4-11H,2-3,12H2,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyCUNVBNJUUMSLAR-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.15
Rot. Bonds5

About 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide

3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 40672341) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID40672341
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCCCn1nc(C(=O)NNC(=O)c2n[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O3/c1-2-3-12-27-21(30)14-9-5-4-8-13(14)18(26-27)20(29)25-24-19(28)17-15-10-6-7-11-16(15)22-23-17/h4-11H,2-3,12H2,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyCUNVBNJUUMSLAR-UHFFFAOYSA-N
XLogP2.15
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
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'-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
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
CID 27679142
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide (CID 40672341) is 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide is CCCCn1nc(C(=O)NNC(=O)c2n[nH]c3ccccc23)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is CUNVBNJUUMSLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-3-12-27-21(30)14-9-5-4-8-13(14)18(26-27)20(29)25-24-19(28)17-15-10-6-7-11-16(15)22-23-17/h4-11H,2-3,12H2,1H3,(H,22,23)(H,24,28)(H,25,29).
What are the key properties of 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 404.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 40672341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).