Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C₂₁H₁₈ClF₄N₃O₃ — CID 154636195

About Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636195) has the molecular formula C₂₁H₁₈ClF₄N₃O₃ and a molecular weight of 471.84 g/mol. Its IUPAC name is cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
• PubChem CID: 154636195
• Molecular Formula: C₂₁H₁₈ClF₄N₃O₃
• Molecular Weight: 471.84 g/mol
• Exact Mass: 471.10
• IUPAC Name: cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
• SMILES: C[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2CC2)c1C(F)(F)F
• InChI: InChI=1S/C21H18ClF4N3O3/c1-10(30)9-29-19(21(24,25)26)13(8-28-29)18-17(20(31)32-11-5-6-11)12(7-27-18)16-14(22)3-2-4-15(16)23/h2-4,7-8,10-11,27,30H,5-6,9H2,1H3/t10-/m0/s1
• InChIKey: JTRODIMKWJCBSX-JTQLQIEISA-N
• XLogP: 5.06
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.84
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?

The IUPAC name of Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636195) is cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is C[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2CC2)c1C(F)(F)F.

What is the InChIKey of Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?

The InChIKey is JTRODIMKWJCBSX-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c1-10(30)9-29-19(21(24,25)26)13(8-28-29)18-17(20(31)32-11-5-6-11)12(7-27-18)16-14(22)3-2-4-15(16)23/h2-4,7-8,10-11,27,30H,5-6,9H2,1H3/t10-/m0/s1.

What are the key properties of Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?

Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 471.84 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154636195 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.