[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

C16H11F6IN4O — CID 164718608

IUPAC[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESOC(c1cnn(CC(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccc(F)cc1I
InChIInChI=1S/C16H11F6IN4O/c17-9-1-2-11(10(23)3-9)27-12(4-13(25-27)16(20,21)22)15(28)8-5-24-26(6-8)7-14(18)19/h1-6,14-15,28H,7H2
InChIKeyPDAVXLNWMYAFEK-UHFFFAOYSA-N
MW516.18 g/mol
LogP4.18
Rot. Bonds5

About [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164718608) has the molecular formula C16H11F6IN4O and a molecular weight of 516.18 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
PubChem CID164718608
Molecular FormulaC16H11F6IN4O
Molecular Weight516.18 g/mol
Exact Mass515.99
IUPAC Name[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESOC(c1cnn(CC(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccc(F)cc1I
InChIInChI=1S/C16H11F6IN4O/c17-9-1-2-11(10(23)3-9)27-12(4-13(25-27)16(20,21)22)15(28)8-5-24-26(6-8)7-14(18)19/h1-6,14-15,28H,7H2
InChIKeyPDAVXLNWMYAFEK-UHFFFAOYSA-N
XLogP4.18
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.18
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The IUPAC name of [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164718608) is [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The canonical SMILES for [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is OC(c1cnn(CC(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccc(F)cc1I.
What is the InChIKey of [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The InChIKey is PDAVXLNWMYAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6IN4O/c17-9-1-2-11(10(23)3-9)27-12(4-13(25-27)16(20,21)22)15(28)8-5-24-26(6-8)7-14(18)19/h1-6,14-15,28H,7H2.
What are the key properties of [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 516.18 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).