N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

C25H29N5O3S — CID 55882839

IUPACN'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cccnc2SC2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3S/c1-2-3-8-16-30-25(33)19-13-7-6-12-18(19)21(29-30)23(32)28-27-22(31)20-14-9-15-26-24(20)34-17-10-4-5-11-17/h6-7,9,12-15,17H,2-5,8,10-11,16H2,1H3,(H,27,31)(H,28,32)
InChIKeyFWTVWJGPVAXQJK-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.09
Rot. Bonds8

About N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 55882839) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID55882839
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cccnc2SC2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3S/c1-2-3-8-16-30-25(33)19-13-7-6-12-18(19)21(29-30)23(32)28-27-22(31)20-14-9-15-26-24(20)34-17-10-4-5-11-17/h6-7,9,12-15,17H,2-5,8,10-11,16H2,1H3,(H,27,31)(H,28,32)
InChIKeyFWTVWJGPVAXQJK-UHFFFAOYSA-N
XLogP4.09
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.09
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

N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55913406
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N'-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55683318
4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
CID 55526615
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
N'-(2-ethoxypyridine-3-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563774
4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
CID 119509836

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 55882839) is N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)c2cccnc2SC2CCCC2)c2ccccc2c1=O.
What is the InChIKey of N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is FWTVWJGPVAXQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-2-3-8-16-30-25(33)19-13-7-6-12-18(19)21(29-30)23(32)28-27-22(31)20-14-9-15-26-24(20)34-17-10-4-5-11-17/h6-7,9,12-15,17H,2-5,8,10-11,16H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 479.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55882839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).