3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide

C21H17N4O3+ — CID 4253119

IUPAC3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc[nH+]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N4O3/c1-28-15-11-9-14(10-12-15)25-21(27)17-7-3-2-6-16(17)19(24-25)20(26)23-18-8-4-5-13-22-18/h2-13H,1H3,(H,22,23,26)/p+1
InChIKeyWZUMNHQIBAMTEI-UHFFFAOYSA-O
MW373.39 g/mol
LogP2.46
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide

3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide (PubChem CID 4253119) has the molecular formula C21H17N4O3+ and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide
PubChem CID4253119
Molecular FormulaC21H17N4O3+
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc[nH+]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N4O3/c1-28-15-11-9-14(10-12-15)25-21(27)17-7-3-2-6-16(17)19(24-25)20(26)23-18-8-4-5-13-22-18/h2-13H,1H3,(H,22,23,26)/p+1
InChIKeyWZUMNHQIBAMTEI-UHFFFAOYSA-O
XLogP2.46
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252970
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
3-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxophthalazine-1-carboxamide
CID 3525076
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide (CID 4253119) is 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3cccc[nH+]3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide?
The InChIKey is WZUMNHQIBAMTEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N4O3/c1-28-15-11-9-14(10-12-15)25-21(27)17-7-3-2-6-16(17)19(24-25)20(26)23-18-8-4-5-13-22-18/h2-13H,1H3,(H,22,23,26)/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide?
3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 4253119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).