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

C17H11ClF3IN2O2 — CID 26779191

IUPAC[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3IN2O2/c18-12-5-1-10(2-6-12)14-9-16(26,17(19,20)21)24(23-14)15(25)11-3-7-13(22)8-4-11/h1-8,26H,9H2/t16-/m1/s1
InChIKeyZBEKRMRREMZJDL-MRXNPFEDSA-N
MW494.64 g/mol
LogP4.45
Rot. Bonds2

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

[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 26779191) has the molecular formula C17H11ClF3IN2O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID26779191
Molecular FormulaC17H11ClF3IN2O2
Molecular Weight494.64 g/mol
Exact Mass493.95
IUPAC Name[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3IN2O2/c18-12-5-1-10(2-6-12)14-9-16(26,17(19,20)21)24(23-14)15(25)11-3-7-13(22)8-4-11/h1-8,26H,9H2/t16-/m1/s1
InChIKeyZBEKRMRREMZJDL-MRXNPFEDSA-N
XLogP4.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147098
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676
(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713907
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1050806
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 1368080

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 26779191) is [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is ZBEKRMRREMZJDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H11ClF3IN2O2/c18-12-5-1-10(2-6-12)14-9-16(26,17(19,20)21)24(23-14)15(25)11-3-7-13(22)8-4-11/h1-8,26H,9H2/t16-/m1/s1.
What are the key properties of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 494.64 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 26779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).