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

C20H21N3O4 — CID 24982188

IUPAC4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H21N3O4/c1-13-5-7-14(8-6-13)20(25)19-16-10-9-15(27-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24)
InChIKeyKULUOYDITMKYLS-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.09
Rot. Bonds7

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

4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide (PubChem CID 24982188) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide.

Molecular Properties

Compound Name4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
PubChem CID24982188
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H21N3O4/c1-13-5-7-14(8-6-13)20(25)19-16-10-9-15(27-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24)
InChIKeyKULUOYDITMKYLS-UHFFFAOYSA-N
XLogP2.09
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.09
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 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The IUPAC name of 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide (CID 24982188) is 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide.
What is the SMILES notation for 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The canonical SMILES for 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide is COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1.
What is the InChIKey of 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The InChIKey is KULUOYDITMKYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-5-7-14(8-6-13)20(25)19-16-10-9-15(27-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24).
What are the key properties of 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide has a molecular weight of 367.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide is sourced from PubChem (CID 24982188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).