[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

C21H21FN3OS2+ — CID 9324732

IUPAC[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS2/c1-24(13-15-6-8-16(22)9-7-15)14-21(26)25-18(20-5-3-11-28-20)12-17(23-25)19-4-2-10-27-19/h2-11,18H,12-14H2,1H3/p+1/t18-/m0/s1
InChIKeyOUWQJZDNHBVRGG-SFHVURJKSA-O
MW414.55 g/mol
LogP3.34
Rot. Bonds6

About [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9324732) has the molecular formula C21H21FN3OS2+ and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9324732
Molecular FormulaC21H21FN3OS2+
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS2/c1-24(13-15-6-8-16(22)9-7-15)14-21(26)25-18(20-5-3-11-28-20)12-17(23-25)19-4-2-10-27-19/h2-11,18H,12-14H2,1H3/p+1/t18-/m0/s1
InChIKeyOUWQJZDNHBVRGG-SFHVURJKSA-O
XLogP3.34
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 9324733
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
3-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520306
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 39975545
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (CID 9324732) is [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is C[NH+](CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccc(F)cc1.
What is the InChIKey of [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is OUWQJZDNHBVRGG-SFHVURJKSA-O. The full InChI is InChI=1S/C21H20FN3OS2/c1-24(13-15-6-8-16(22)9-7-15)14-21(26)25-18(20-5-3-11-28-20)12-17(23-25)19-4-2-10-27-19/h2-11,18H,12-14H2,1H3/p+1/t18-/m0/s1.
What are the key properties of [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 414.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9324732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).