3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

C19H19N3O4 — CID 24817250

IUPAC3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCOc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H19N3O4/c1-12-3-5-13(6-4-12)19(24)18-15-8-7-14(26-2)11-16(15)22(25)21(18)10-9-17(20)23/h3-8,11H,9-10H2,1-2H3,(H2,20,23)
InChIKeyWNLBZIYWPPGDLD-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.70
Rot. Bonds6

About 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (PubChem CID 24817250) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
PubChem CID24817250
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCOc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H19N3O4/c1-12-3-5-13(6-4-12)19(24)18-15-8-7-14(26-2)11-16(15)22(25)21(18)10-9-17(20)23/h3-8,11H,9-10H2,1-2H3,(H2,20,23)
InChIKeyWNLBZIYWPPGDLD-UHFFFAOYSA-N
XLogP1.70
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (CID 24817250) is 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1.
What is the InChIKey of 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The InChIKey is WNLBZIYWPPGDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-3-5-13(6-4-12)19(24)18-15-8-7-14(26-2)11-16(15)22(25)21(18)10-9-17(20)23/h3-8,11H,9-10H2,1-2H3,(H2,20,23).
What are the key properties of 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide has a molecular weight of 353.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24817250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).