(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

C19H13F4N3O2S — CID 136716125

IUPAC(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOc1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C19H13F4N3O2S/c20-12-7-5-11(6-8-12)15-10-29-17(24-15)26-18(28,19(21,22)23)9-14(25-26)13-3-1-2-4-16(13)27/h1-8,10,27-28H,9H2/t18-/m1/s1
InChIKeyJDXHZPHCCGFKOT-GOSISDBHSA-N
MW423.39 g/mol
LogP4.52
Rot. Bonds3

About (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 136716125) has the molecular formula C19H13F4N3O2S and a molecular weight of 423.39 g/mol. Its IUPAC name is (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID136716125
Molecular FormulaC19H13F4N3O2S
Molecular Weight423.39 g/mol
Exact Mass423.07
IUPAC Name(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOc1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C19H13F4N3O2S/c20-12-7-5-11(6-8-12)15-10-29-17(24-15)26-18(28,19(21,22)23)9-14(25-26)13-3-1-2-4-16(13)27/h1-8,10,27-28H,9H2/t18-/m1/s1
InChIKeyJDXHZPHCCGFKOT-GOSISDBHSA-N
XLogP4.52
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873394
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(furan-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40517164
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4987184
(3R)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792983
(3R)-5-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 92525200
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40813076
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(3R)-5-(2-hydroxyphenyl)-2-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136677514
(3S)-5-(2-hydroxyphenyl)-2-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136677513
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 136716125) is (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is Oc1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is JDXHZPHCCGFKOT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H13F4N3O2S/c20-12-7-5-11(6-8-12)15-10-29-17(24-15)26-18(28,19(21,22)23)9-14(25-26)13-3-1-2-4-16(13)27/h1-8,10,27-28H,9H2/t18-/m1/s1.
What are the key properties of (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 423.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 136716125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).