2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one

C21H21F3N4O2S2 — CID 74417806

IUPAC2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2NC(=O)CC(C(F)(F)F)N2)cc1
InChIInChI=1S/C21H21F3N4O2S2/c1-12-4-6-13(7-5-12)15-9-14(16-3-2-8-31-16)27-28(15)19(30)11-32-20-25-17(21(22,23)24)10-18(29)26-20/h2-8,15,17,20,25H,9-11H2,1H3,(H,26,29)
InChIKeyUSQGFNZWSDWZOX-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one

2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one (PubChem CID 74417806) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one
PubChem CID74417806
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2NC(=O)CC(C(F)(F)F)N2)cc1
InChIInChI=1S/C21H21F3N4O2S2/c1-12-4-6-13(7-5-12)15-9-14(16-3-2-8-31-16)27-28(15)19(30)11-32-20-25-17(21(22,23)24)10-18(29)26-20/h2-8,15,17,20,25H,9-11H2,1H3,(H,26,29)
InChIKeyUSQGFNZWSDWZOX-UHFFFAOYSA-N
XLogP3.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one with MolForge

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Related Compounds

2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one
CID 74417785
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
2-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135890308
1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 78356656
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 23851097
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40875417
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41092869
8-methyl-2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 16805989
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
N-methyl-N-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51067508

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one?
The IUPAC name of 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one (CID 74417806) is 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2NC(=O)CC(C(F)(F)F)N2)cc1.
What is the InChIKey of 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one?
The InChIKey is USQGFNZWSDWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-12-4-6-13(7-5-12)15-9-14(16-3-2-8-31-16)27-28(15)19(30)11-32-20-25-17(21(22,23)24)10-18(29)26-20/h2-8,15,17,20,25H,9-11H2,1H3,(H,26,29).
What are the key properties of 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one?
2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one has a molecular weight of 482.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one is sourced from PubChem (CID 74417806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).