[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium

C21H32N3O4S+ — CID 8995340

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
SMILESCOc1ccc(OCCC[NH+](C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H31N3O4S/c1-16-21(17(2)24(22-16)18-10-13-29(25,26)15-18)14-23(3)11-5-12-28-20-8-6-19(27-4)7-9-20/h6-9,18H,5,10-15H2,1-4H3/p+1/t18-/m0/s1
InChIKeyZERBQDIEDCTRBW-SFHVURJKSA-O
MW422.57 g/mol
LogP1.35
Rot. Bonds9

About [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium

[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium (PubChem CID 8995340) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
PubChem CID8995340
Molecular FormulaC21H32N3O4S+
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
SMILESCOc1ccc(OCCC[NH+](C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H31N3O4S/c1-16-21(17(2)24(22-16)18-10-13-29(25,26)15-18)14-23(3)11-5-12-28-20-8-6-19(27-4)7-9-20/h6-9,18H,5,10-15H2,1-4H3/p+1/t18-/m0/s1
InChIKeyZERBQDIEDCTRBW-SFHVURJKSA-O
XLogP1.35
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995289
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium (CID 8995340) is [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium is COc1ccc(OCCC[NH+](C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium?
The InChIKey is ZERBQDIEDCTRBW-SFHVURJKSA-O. The full InChI is InChI=1S/C21H31N3O4S/c1-16-21(17(2)24(22-16)18-10-13-29(25,26)15-18)14-23(3)11-5-12-28-20-8-6-19(27-4)7-9-20/h6-9,18H,5,10-15H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium?
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium has a molecular weight of 422.57 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium is sourced from PubChem (CID 8995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).