3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

C18H17N3O4 — CID 24979724

IUPAC3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-25-13-8-6-12(7-9-13)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)
InChIKeyAMQWRDPYXMKEIK-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.39
Rot. Bonds6

About 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (PubChem CID 24979724) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
PubChem CID24979724
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-25-13-8-6-12(7-9-13)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)
InChIKeyAMQWRDPYXMKEIK-UHFFFAOYSA-N
XLogP1.39
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
2H-Indazole-6-carboxamide, 3-methoxy-2-methyl-N-(4-phenylbutyl)-
CID 11958682
2-(3-amino-3-oxopropyl)-6-methoxy-3-(4-methylbenzoyl)-2H-indazole 1-oxide
CID 24817250
3-[3-(4-Methoxy-benzoyl)-6-nitro-1-oxy-indazol-2-yl]-propyl-ammonium; chloride
CID 24979623
4-[3-(4-Chloro-benzoyl)-6-methoxy-1-oxy-indazol-2-yl]-butyramide
CID 24979713
2-(4-carbamoylbenzyl)-6-methoxy-3-(4-methoxybenzoyl)-2H-indazole 1-oxide
CID 25161698
Ethyl 4-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451628
1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 76900950
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
CID 90682256
4-[6-Methoxy-3-(4-methoxy-benzoyl)-1-oxy-indazol-2-yl]-butyramide
CID 24979719
N-(2,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide
CID 8721635

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (CID 24979724) is 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The InChIKey is AMQWRDPYXMKEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-13-8-6-12(7-9-13)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22).
What are the key properties of 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide has a molecular weight of 339.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24979724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).