1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

C21H20FN3OS2 — CID 9324733

IUPAC1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(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/t18-/m0/s1
InChIKeyOUWQJZDNHBVRGG-SFHVURJKSA-N
MW413.54 g/mol
LogP4.76
Rot. Bonds6

About 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 9324733) has the molecular formula C21H20FN3OS2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
PubChem CID9324733
Molecular FormulaC21H20FN3OS2
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(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/t18-/m0/s1
InChIKeyOUWQJZDNHBVRGG-SFHVURJKSA-N
XLogP4.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 51171797
[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9324732
3-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520306
N-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 83283587
2-[1-cyclopropylethyl(methyl)amino]-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 134022556
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 55362580
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
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51672340
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 7424576
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (CID 9324733) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is OUWQJZDNHBVRGG-SFHVURJKSA-N. 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/t18-/m0/s1.
What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 413.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 9324733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).