[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone

C12H8F6N2O2 — CID 685721

IUPAC[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)8-6-10(22,12(16,17)18)20(19-8)9(21)7-4-2-1-3-5-7/h1-5,22H,6H2/t10-/m1/s1
InChIKeyBOCDRQDDEPQHIV-SNVBAGLBSA-N
MW326.20 g/mol
LogP2.70
Rot. Bonds1

About [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone

[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 685721) has the molecular formula C12H8F6N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID685721
Molecular FormulaC12H8F6N2O2
Molecular Weight326.20 g/mol
Exact Mass326.05
IUPAC Name[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)8-6-10(22,12(16,17)18)20(19-8)9(21)7-4-2-1-3-5-7/h1-5,22H,6H2/t10-/m1/s1
InChIKeyBOCDRQDDEPQHIV-SNVBAGLBSA-N
XLogP2.70
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 6550012
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831751
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 685721) is [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is BOCDRQDDEPQHIV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H8F6N2O2/c13-11(14,15)8-6-10(22,12(16,17)18)20(19-8)9(21)7-4-2-1-3-5-7/h1-5,22H,6H2/t10-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 326.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 685721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).