1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide

C18H19F6N3O2 — CID 52833776

About 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide

1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide (PubChem CID 52833776) has the molecular formula C18H19F6N3O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 52833776
• Molecular Formula: C18H19F6N3O2
• Molecular Weight: 423.36 g/mol
• Exact Mass: 423.14
• IUPAC Name: 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide
• SMILES: CC(C)n1ncc(C(=O)N[C@@H](C)COc2ccccc2C(F)(F)F)c1C(F)(F)F
• InChI: InChI=1S/C18H19F6N3O2/c1-10(2)27-15(18(22,23)24)12(8-25-27)16(28)26-11(3)9-29-14-7-5-4-6-13(14)17(19,20)21/h4-8,10-11H,9H2,1-3H3,(H,26,28)/t11-/m0/s1
• InChIKey: XRHPHVBABJWCFY-NSHDSACASA-N
• XLogP: 4.70
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.36
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide (CID 52833776) is 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide is CC(C)n1ncc(C(=O)N[C@@H](C)COc2ccccc2C(F)(F)F)c1C(F)(F)F.

What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide?

The InChIKey is XRHPHVBABJWCFY-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F6N3O2/c1-10(2)27-15(18(22,23)24)12(8-25-27)16(28)26-11(3)9-29-14-7-5-4-6-13(14)17(19,20)21/h4-8,10-11H,9H2,1-3H3,(H,26,28)/t11-/m0/s1.

What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide?

1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-5-(trifluoromethyl)-N-[(2S)-1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 52833776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).