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

C19H18ClN3O4 — CID 24979713

IUPAC4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc2c(C(=O)c3ccc(Cl)cc3)n(CCCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H18ClN3O4/c1-27-14-8-9-15-16(11-14)23(26)22(10-2-3-17(21)24)18(15)19(25)12-4-6-13(20)7-5-12/h4-9,11H,2-3,10H2,1H3,(H2,21,24)
InChIKeyRPRZXWDKYYUWJH-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.43
Rot. Bonds7

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

4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide (PubChem CID 24979713) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide
PubChem CID24979713
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc2c(C(=O)c3ccc(Cl)cc3)n(CCCC(N)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H18ClN3O4/c1-27-14-8-9-15-16(11-14)23(26)22(10-2-3-17(21)24)18(15)19(25)12-4-6-13(20)7-5-12/h4-9,11H,2-3,10H2,1H3,(H2,21,24)
InChIKeyRPRZXWDKYYUWJH-UHFFFAOYSA-N
XLogP2.43
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.43
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-(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-(4-Chloro-phenyl)-7-methoxy-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 25102386
2-(4-carbamoylbenzyl)-6-methoxy-3-(4-methoxybenzoyl)-2H-indazole 1-oxide
CID 25161698
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide
CID 130299620
US11447465, Cmp No. T-75
CID 147646671
4-[6-Methoxy-3-(4-methoxy-benzoyl)-1-oxy-indazol-2-yl]-butyramide
CID 24979719
Trifluoro-acetate3-[3-(4-methoxy-benzoyl)-1-oxy-indazol-2-yl]-propyl-ammonium
CID 24979715
3-[3-(4-Methoxy-benzoyl)-1-oxy-indazol-2-yl]-propionamide
CID 24979724
4-[3-(4-Methoxy-benzoyl)-6-nitro-1-oxy-indazol-2-yl]-butyramide
CID 24979728
4-[6-Methoxy-3-(4-methyl-benzoyl)-1-oxy-indazol-2-yl]-butyramide
CID 24982188
3-[3-(4-Methoxy-benzoyl)-1-oxy-6-trifluoromethyl-indazol-2-yl]-propyl-ammonium; chloride
CID 24982189

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide?
The IUPAC name of 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide (CID 24979713) is 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide?
The canonical SMILES for 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide is COc1ccc2c(C(=O)c3ccc(Cl)cc3)n(CCCC(N)=O)[n+]([O-])c2c1.
What is the InChIKey of 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide?
The InChIKey is RPRZXWDKYYUWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-14-8-9-15-16(11-14)23(26)22(10-2-3-17(21)24)18(15)19(25)12-4-6-13(20)7-5-12/h4-9,11H,2-3,10H2,1H3,(H2,21,24).
What are the key properties of 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide?
4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide has a molecular weight of 387.82 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorobenzoyl)-6-methoxy-1-oxidoindazol-1-ium-2-yl]butanamide is sourced from PubChem (CID 24979713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).