S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane

C29H31ClF4N4O2S — CID 171556579

About S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane

S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane (PubChem CID 171556579) has the molecular formula C29H31ClF4N4O2S and a molecular weight of 611.11 g/mol. Its IUPAC name is S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane.

Molecular Properties

• Compound Name: S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane
• PubChem CID: 171556579
• Molecular Formula: C29H31ClF4N4O2S
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.18
• IUPAC Name: S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane
• SMILES: CC(C)C(C)(C)C(C)C.CSC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccn2)c1C(F)(F)F
• InChI: InChI=1S/C20H11ClF4N4O2S.C9H20/c1-32-19(30)15-16(14-11(21)5-4-6-12(14)22)28-31-17(15)10-9-27-29(18(10)20(23,24)25)13-7-2-3-8-26-13;1-7(2)9(5,6)8(3)4/h2-9H,1H3;7-8H,1-6H3
• InChIKey: KDCYHEPFSKNRHV-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane?

The IUPAC name of S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane (CID 171556579) is S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane.

What is the SMILES notation for S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane?

The canonical SMILES for S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane is CC(C)C(C)(C)C(C)C.CSC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccn2)c1C(F)(F)F.

What is the InChIKey of S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane?

The InChIKey is KDCYHEPFSKNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N4O2S.C9H20/c1-32-19(30)15-16(14-11(21)5-4-6-12(14)22)28-31-17(15)10-9-27-29(18(10)20(23,24)25)13-7-2-3-8-26-13;1-7(2)9(5,6)8(3)4/h2-9H,1H3;7-8H,1-6H3.

What are the key properties of S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane?

S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane has a molecular weight of 611.11 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane is sourced from PubChem (CID 171556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).