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

CID 17859014
CID 17859014
CID 11958682
CID 11958682
CID 24817250
CID 24817250
CID 24979623
CID 24979623
CID 24979713
CID 24979713
CID 25161698
CID 25161698
CID 44451628
CID 44451628
CID 76900950
CID 76900950
CID 90682255
CID 90682255
CID 90682256
CID 90682256
CID 24979719
CID 24979719
CID 8721635
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).