2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide

C22H16F9N5O3S — CID 142448859

About 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide

2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide (PubChem CID 142448859) has the molecular formula C22H16F9N5O3S and a molecular weight of 601.45 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide
• PubChem CID: 142448859
• Molecular Formula: C22H16F9N5O3S
• Molecular Weight: 601.45 g/mol
• Exact Mass: 601.08
• IUPAC Name: 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide
• SMILES: CCN(C(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(OC(F)(F)C(F)C(F)(F)F)nn3C)no2)sc1C#N)C1CC1
• InChI: InChI=1S/C22H16F9N5O3S/c1-3-36(9-4-5-9)18(37)10-6-13(40-14(10)8-32)12-7-11(34-39-12)16-15(20(24,25)26)17(33-35(16)2)38-22(30,31)19(23)21(27,28)29/h6-7,9,19H,3-5H2,1-2H3
• InChIKey: XFSGXUYWTNEQML-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 97.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide?

The IUPAC name of 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide (CID 142448859) is 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide.

What is the SMILES notation for 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide?

The canonical SMILES for 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide is CCN(C(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(OC(F)(F)C(F)C(F)(F)F)nn3C)no2)sc1C#N)C1CC1.

What is the InChIKey of 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide?

The InChIKey is XFSGXUYWTNEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F9N5O3S/c1-3-36(9-4-5-9)18(37)10-6-13(40-14(10)8-32)12-7-11(34-39-12)16-15(20(24,25)26)17(33-35(16)2)38-22(30,31)19(23)21(27,28)29/h6-7,9,19H,3-5H2,1-2H3.

What are the key properties of 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide?

2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide has a molecular weight of 601.45 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-cyclopropyl-N-ethyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide is sourced from PubChem (CID 142448859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).