[5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

C22H15ClF10N4O5S — CID 142500960

About [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

[5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (PubChem CID 142500960) has the molecular formula C22H15ClF10N4O5S and a molecular weight of 672.89 g/mol. Its IUPAC name is [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.

Molecular Properties

• Compound Name: [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
• PubChem CID: 142500960
• Molecular Formula: C22H15ClF10N4O5S
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.03
• IUPAC Name: [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
• SMILES: CN(C(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)no2)ccc1Cl)C1CC1
• InChI: InChI=1S/C22H15ClF10N4O5S/c1-36(10-4-5-10)18(38)11-7-9(3-6-12(11)23)14-8-13(35-41-14)16-15(19(24,25)26)17(34-37(16)2)42-43(39,40)20(27,21(28,29)30)22(31,32)33/h3,6-8,10H,4-5H2,1-2H3
• InChIKey: JNIBYASZIJLPJE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 107.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?

The IUPAC name of [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (CID 142500960) is [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.

What is the SMILES notation for [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?

The canonical SMILES for [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is CN(C(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)no2)ccc1Cl)C1CC1.

What is the InChIKey of [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?

The InChIKey is JNIBYASZIJLPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF10N4O5S/c1-36(10-4-5-10)18(38)11-7-9(3-6-12(11)23)14-8-13(35-41-14)16-15(19(24,25)26)17(34-37(16)2)42-43(39,40)20(27,21(28,29)30)22(31,32)33/h3,6-8,10H,4-5H2,1-2H3.

What are the key properties of [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?

[5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate has a molecular weight of 672.89 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is sourced from PubChem (CID 142500960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).