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

C17H12F3IN2O2 — CID 1366647

IUPAC[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H12F3IN2O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10H2/t16-/m0/s1
InChIKeyRVELXLQHEAILOV-INIZCTEOSA-N
MW460.19 g/mol
LogP3.79
Rot. Bonds2

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

[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 1366647) has the molecular formula C17H12F3IN2O2 and a molecular weight of 460.19 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID1366647
Molecular FormulaC17H12F3IN2O2
Molecular Weight460.19 g/mol
Exact Mass459.99
IUPAC Name[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H12F3IN2O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10H2/t16-/m0/s1
InChIKeyRVELXLQHEAILOV-INIZCTEOSA-N
XLogP3.79
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.19
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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Related Compounds

(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]-(4-iodophenyl)methanone
CID 26779191
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[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
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1050806
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 1366647) is [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is RVELXLQHEAILOV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12F3IN2O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10H2/t16-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 460.19 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 1366647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).