N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C24H25BrN4O3 — CID 36577291

IUPACN'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C2(c3ccc(Br)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C24H25BrN4O3/c1-2-3-6-15-29-22(31)19-8-5-4-7-18(19)20(28-29)21(30)26-27-23(32)24(13-14-24)16-9-11-17(25)12-10-16/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,26,30)(H,27,32)
InChIKeyBPEFGLINLJWNRC-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.84
Rot. Bonds7

About N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 36577291) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID36577291
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC NameN'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C2(c3ccc(Br)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C24H25BrN4O3/c1-2-3-6-15-29-22(31)19-8-5-4-7-18(19)20(28-29)21(30)26-27-23(32)24(13-14-24)16-9-11-17(25)12-10-16/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,26,30)(H,27,32)
InChIKeyBPEFGLINLJWNRC-UHFFFAOYSA-N
XLogP3.84
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543603
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 36577291) is N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)C2(c3ccc(Br)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is BPEFGLINLJWNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-2-3-6-15-29-22(31)19-8-5-4-7-18(19)20(28-29)21(30)26-27-23(32)24(13-14-24)16-9-11-17(25)12-10-16/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,26,30)(H,27,32).
What are the key properties of N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 497.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 36577291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).