[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone

C15H16F3IN2O2 — CID 2869528

IUPAC[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(I)cc1
InChIInChI=1S/C15H16F3IN2O2/c1-13(2,3)14(23)8-11(15(16,17)18)20-21(14)12(22)9-4-6-10(19)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyICKKFJGUMFIJEE-UHFFFAOYSA-N
MW440.20 g/mol
LogP3.79
Rot. Bonds1

About [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone

[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 2869528) has the molecular formula C15H16F3IN2O2 and a molecular weight of 440.20 g/mol. Its IUPAC name is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID2869528
Molecular FormulaC15H16F3IN2O2
Molecular Weight440.20 g/mol
Exact Mass440.02
IUPAC Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(I)cc1
InChIInChI=1S/C15H16F3IN2O2/c1-13(2,3)14(23)8-11(15(16,17)18)20-21(14)12(22)9-4-6-10(19)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyICKKFJGUMFIJEE-UHFFFAOYSA-N
XLogP3.79
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 2869528) is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(I)cc1.
What is the InChIKey of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is ICKKFJGUMFIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3IN2O2/c1-13(2,3)14(23)8-11(15(16,17)18)20-21(14)12(22)9-4-6-10(19)7-5-9/h4-7,23H,8H2,1-3H3.
What are the key properties of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 440.20 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 2869528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).