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

C13H12F3IN2O2 — CID 1050806

IUPAC[(5S)-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/t12-/m0/s1
InChIKeyZXIBASCLAFKKST-LBPRGKRZSA-N
MW412.15 g/mol
LogP3.15
Rot. Bonds2

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

[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 1050806) has the molecular formula C13H12F3IN2O2 and a molecular weight of 412.15 g/mol. Its IUPAC name is [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID1050806
Molecular FormulaC13H12F3IN2O2
Molecular Weight412.15 g/mol
Exact Mass411.99
IUPAC Name[(5S)-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/t12-/m0/s1
InChIKeyZXIBASCLAFKKST-LBPRGKRZSA-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 [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 1050806) is [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [(5S)-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 [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is ZXIBASCLAFKKST-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[(5S)-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 [(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 1050806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).