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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Related Compounds

2-ethyl-5-methyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
CID 22978081
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
3-methoxy-N-[(4-methylphenyl)methyl]-2-propylindazole-6-carboxamide
CID 11958421
N,2-diethyl-3-methoxy-N-(4-methoxyphenyl)indazole-6-carboxamide
CID 11958438
2H-Indazole-6-carboxamide, 3-methoxy-2-methyl-N-(4-phenylbutyl)-
CID 11958682
3-ethoxy-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958687
3-ethoxy-N-[2-(4-methylphenyl)ethyl]-2-propylindazole-6-carboxamide
CID 11958689
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2-propyl-6-indazolecarboxamide
CID 11958691
N-[(4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxyindazole-6-carboxamide
CID 11958828
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958829
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

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).