N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C19H17BrN4O4 — CID 35677956

IUPACN'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCOc1ccc(CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1Br
InChIInChI=1S/C19H17BrN4O4/c1-28-15-8-6-11(10-14(15)20)7-9-16(25)21-24-19(27)17-12-4-2-3-5-13(12)18(26)23-22-17/h2-6,8,10H,7,9H2,1H3,(H,21,25)(H,23,26)(H,24,27)
InChIKeyICQCZUWYJGMUBZ-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.09
Rot. Bonds5

About N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 35677956) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID35677956
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC NameN'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCOc1ccc(CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1Br
InChIInChI=1S/C19H17BrN4O4/c1-28-15-8-6-11(10-14(15)20)7-9-16(25)21-24-19(27)17-12-4-2-3-5-13(12)18(26)23-22-17/h2-6,8,10H,7,9H2,1H3,(H,21,25)(H,23,26)(H,24,27)
InChIKeyICQCZUWYJGMUBZ-UHFFFAOYSA-N
XLogP2.09
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-5-chloro-2-hydroxybenzohydrazide
CID 55585425
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 4849396
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52608395
4-methoxy-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 18164851
N-[1-[(3-bromo-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1H-indazole-3-carboxamide
CID 86887344
N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 4850374
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
3-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]-N-phenylbenzamide
CID 46466173
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 35677956) is N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is COc1ccc(CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1Br.
What is the InChIKey of N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is ICQCZUWYJGMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-28-15-8-6-11(10-14(15)20)7-9-16(25)21-24-19(27)17-12-4-2-3-5-13(12)18(26)23-22-17/h2-6,8,10H,7,9H2,1H3,(H,21,25)(H,23,26)(H,24,27).
What are the key properties of N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 445.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 35677956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).