4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide

C22H31N5O5S — CID 55526615

IUPAC4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C2CCCN2S(=O)(=O)CCC)c2ccccc2c1=O
InChIInChI=1S/C22H31N5O5S/c1-3-5-8-13-26-22(30)17-11-7-6-10-16(17)19(25-26)21(29)24-23-20(28)18-12-9-14-27(18)33(31,32)15-4-2/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyFXKRAMAQYHFWLX-UHFFFAOYSA-N
MW477.59 g/mol
LogP1.55
Rot. Bonds9

About 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide

4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide (PubChem CID 55526615) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
PubChem CID55526615
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C2CCCN2S(=O)(=O)CCC)c2ccccc2c1=O
InChIInChI=1S/C22H31N5O5S/c1-3-5-8-13-26-22(30)17-11-7-6-10-16(17)19(25-26)21(29)24-23-20(28)18-12-9-14-27(18)33(31,32)15-4-2/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyFXKRAMAQYHFWLX-UHFFFAOYSA-N
XLogP1.55
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
N'-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55683318
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 27679050
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
4-oxo-N'-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-3-pentylphthalazine-1-carbohydrazide
CID 32755900
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide (CID 55526615) is 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)C2CCCN2S(=O)(=O)CCC)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide?
The InChIKey is FXKRAMAQYHFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-3-5-8-13-26-22(30)17-11-7-6-10-16(17)19(25-26)21(29)24-23-20(28)18-12-9-14-27(18)33(31,32)15-4-2/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide?
4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide has a molecular weight of 477.59 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide is sourced from PubChem (CID 55526615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).