4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol

C15H13F9IN3O2 — CID 174253745

About 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol

4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol (PubChem CID 174253745) has the molecular formula C15H13F9IN3O2 and a molecular weight of 565.17 g/mol. Its IUPAC name is 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol.

Molecular Properties

• Compound Name: 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol
• PubChem CID: 174253745
• Molecular Formula: C15H13F9IN3O2
• Molecular Weight: 565.17 g/mol
• Exact Mass: 564.99
• IUPAC Name: 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol
• SMILES: CC(CI)C1(C(O)C(F)(F)F)C(C(F)(F)F)=NN(c2ccnc(C(F)(F)F)c2)C1O
• InChI: InChI=1S/C15H13F9IN3O2/c1-6(5-25)12(10(29)15(22,23)24)9(14(19,20)21)27-28(11(12)30)7-2-3-26-8(4-7)13(16,17)18/h2-4,6,10-11,29-30H,5H2,1H3
• InChIKey: NLJQFAVXOZBFPT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 68.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.17
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol?

The IUPAC name of 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol (CID 174253745) is 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol.

What is the SMILES notation for 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol?

The canonical SMILES for 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol is CC(CI)C1(C(O)C(F)(F)F)C(C(F)(F)F)=NN(c2ccnc(C(F)(F)F)c2)C1O.

What is the InChIKey of 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol?

The InChIKey is NLJQFAVXOZBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9IN3O2/c1-6(5-25)12(10(29)15(22,23)24)9(14(19,20)21)27-28(11(12)30)7-2-3-26-8(4-7)13(16,17)18/h2-4,6,10-11,29-30H,5H2,1H3.

What are the key properties of 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol?

4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol has a molecular weight of 565.17 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-iodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazol-3-ol is sourced from PubChem (CID 174253745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).