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

C13H12F3IN2O2 — CID 615676

IUPAC[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12F3IN2O2/c1-2-10-7-12(21,13(14,15)16)19(18-10)11(20)8-3-5-9(17)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyZXIBASCLAFKKST-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.15
Rot. Bonds2

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

[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 615676) has the molecular formula C13H12F3IN2O2 and a molecular weight of 412.15 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID615676
Molecular FormulaC13H12F3IN2O2
Molecular Weight412.15 g/mol
Exact Mass411.99
IUPAC Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12F3IN2O2/c1-2-10-7-12(21,13(14,15)16)19(18-10)11(20)8-3-5-9(17)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyZXIBASCLAFKKST-UHFFFAOYSA-N
XLogP3.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.15
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 [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 615676) is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is CCC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is ZXIBASCLAFKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3IN2O2/c1-2-10-7-12(21,13(14,15)16)19(18-10)11(20)8-3-5-9(17)6-4-8/h3-6,21H,2,7H2,1H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 412.15 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 615676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).