2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol

C24H15F15I2N2O2 — CID 174317360

IUPAC2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol
SMILESOC1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C(CI)CI)C(O)C(F)(F)F
InChIInChI=1S/C24H15F15I2N2O2/c25-20(26,27)10-1-9(2-11(3-10)21(28,29)30)16-19(14(7-40)8-41,17(44)24(37,38)39)18(45)43(42-16)15-5-12(22(31,32)33)4-13(6-15)23(34,35)36/h1-6,14,17-18,44-45H,7-8H2
InChIKeyINPZFAAGJDWXPI-UHFFFAOYSA-N
MW902.17 g/mol
LogP8.70
Rot. Bonds6

About 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol

2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol (PubChem CID 174317360) has the molecular formula C24H15F15I2N2O2 and a molecular weight of 902.17 g/mol. Its IUPAC name is 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol.

Molecular Properties

Compound Name2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol
PubChem CID174317360
Molecular FormulaC24H15F15I2N2O2
Molecular Weight902.17 g/mol
Exact Mass901.90
IUPAC Name2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol
SMILESOC1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C(CI)CI)C(O)C(F)(F)F
InChIInChI=1S/C24H15F15I2N2O2/c25-20(26,27)10-1-9(2-11(3-10)21(28,29)30)16-19(14(7-40)8-41,17(44)24(37,38)39)18(45)43(42-16)15-5-12(22(31,32)33)4-13(6-15)23(34,35)36/h1-6,14,17-18,44-45H,7-8H2
InChIKeyINPZFAAGJDWXPI-UHFFFAOYSA-N
XLogP8.70
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.17
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol?
The IUPAC name of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol (CID 174317360) is 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol.
What is the SMILES notation for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol?
The canonical SMILES for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol is OC1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C(CI)CI)C(O)C(F)(F)F.
What is the InChIKey of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol?
The InChIKey is INPZFAAGJDWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F15I2N2O2/c25-20(26,27)10-1-9(2-11(3-10)21(28,29)30)16-19(14(7-40)8-41,17(44)24(37,38)39)18(45)43(42-16)15-5-12(22(31,32)33)4-13(6-15)23(34,35)36/h1-6,14,17-18,44-45H,7-8H2.
What are the key properties of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol?
2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol has a molecular weight of 902.17 g/mol, XLogP of 8.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol is sourced from PubChem (CID 174317360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).