2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide

C21H22FN7O2S — CID 55565933

IUPAC2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCSCCC(NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1)c1nnc2ccccn12
InChIInChI=1S/C21H22FN7O2S/c1-32-11-9-15(20-26-25-18-4-2-3-10-28(18)20)24-21(31)16-12-17(19(23)30)29(27-16)14-7-5-13(22)6-8-14/h2-8,10,15,17H,9,11-12H2,1H3,(H2,23,30)(H,24,31)
InChIKeyZJGCIFBHOBQJQR-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.90
Rot. Bonds8

About 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide

2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 55565933) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID55565933
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCSCCC(NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1)c1nnc2ccccn12
InChIInChI=1S/C21H22FN7O2S/c1-32-11-9-15(20-26-25-18-4-2-3-10-28(18)20)24-21(31)16-12-17(19(23)30)29(27-16)14-7-5-13(22)6-8-14/h2-8,10,15,17H,9,11-12H2,1H3,(H2,23,30)(H,24,31)
InChIKeyZJGCIFBHOBQJQR-UHFFFAOYSA-N
XLogP1.90
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 55565933) is 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide is CSCCC(NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1)c1nnc2ccccn12.
What is the InChIKey of 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is ZJGCIFBHOBQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-32-11-9-15(20-26-25-18-4-2-3-10-28(18)20)24-21(31)16-12-17(19(23)30)29(27-16)14-7-5-13(22)6-8-14/h2-8,10,15,17H,9,11-12H2,1H3,(H2,23,30)(H,24,31).
What are the key properties of 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 455.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 55565933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).