[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone

C17H13F3N2O3 — CID 6550012

IUPAC[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccccc1O
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)14-10-16(25,12-8-4-5-9-13(12)23)22(21-14)15(24)11-6-2-1-3-7-11/h1-9,23,25H,10H2/t16-/m1/s1
InChIKeyIYXVQCOFRPSVQV-MRXNPFEDSA-N
MW350.30 g/mol
LogP3.00
Rot. Bonds2

About [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone

[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 6550012) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID6550012
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccccc1O
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)14-10-16(25,12-8-4-5-9-13(12)23)22(21-14)15(24)11-6-2-1-3-7-11/h1-9,23,25H,10H2/t16-/m1/s1
InChIKeyIYXVQCOFRPSVQV-MRXNPFEDSA-N
XLogP3.00
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7070767
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
(4-aminophenyl)-[(5R)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1083583
[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 1499125
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 6550012) is [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccccc1O.
What is the InChIKey of [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is IYXVQCOFRPSVQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)14-10-16(25,12-8-4-5-9-13(12)23)22(21-14)15(24)11-6-2-1-3-7-11/h1-9,23,25H,10H2/t16-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 350.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 6550012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).