[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

C20H26N5O3S+ — CID 8994765

IUPAC[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H25N5O3S/c1-14-19(15(2)25(23-14)18-7-8-29(27,28)13-18)11-24(3)12-20(26)22-17-6-4-5-16(9-17)10-21/h4-6,9,18H,7-8,11-13H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1
InChIKeyXHOZOYVHTWYTGB-SFHVURJKSA-O
MW416.53 g/mol
LogP0.38
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (PubChem CID 8994765) has the molecular formula C20H26N5O3S+ and a molecular weight of 416.53 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
PubChem CID8994765
Molecular FormulaC20H26N5O3S+
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H25N5O3S/c1-14-19(15(2)25(23-14)18-7-8-29(27,28)13-18)11-24(3)12-20(26)22-17-6-4-5-16(9-17)10-21/h4-6,9,18H,7-8,11-13H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1
InChIKeyXHOZOYVHTWYTGB-SFHVURJKSA-O
XLogP0.38
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
[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
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994912
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
CID 8995340
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067498
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (CID 8994765) is [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The InChIKey is XHOZOYVHTWYTGB-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25N5O3S/c1-14-19(15(2)25(23-14)18-7-8-29(27,28)13-18)11-24(3)12-20(26)22-17-6-4-5-16(9-17)10-21/h4-6,9,18H,7-8,11-13H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium has a molecular weight of 416.53 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8994765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).