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

C22H18F3N3O2S — CID 136805397

IUPAC(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C(/C=C/c4ccccc4O)C[C@@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-14-6-8-15(9-7-14)18-13-31-20(26-18)28-21(30,22(23,24)25)12-17(27-28)11-10-16-4-2-3-5-19(16)29/h2-11,13,29-30H,12H2,1H3/b11-10+/t21-/m1/s1
InChIKeyRUXJPFUGZHMURD-RQWLHQTBSA-N
MW445.47 g/mol
LogP5.35
Rot. Bonds4

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

(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 136805397) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID136805397
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C(/C=C/c4ccccc4O)C[C@@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-14-6-8-15(9-7-14)18-13-31-20(26-18)28-21(30,22(23,24)25)12-17(27-28)11-10-16-4-2-3-5-19(16)29/h2-11,13,29-30H,12H2,1H3/b11-10+/t21-/m1/s1
InChIKeyRUXJPFUGZHMURD-RQWLHQTBSA-N
XLogP5.35
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(furan-2-yl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 3564135
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136716125
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4987184
(3R)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-phenyl-4H-pyrazol-3-ol
CID 98202734
(3R)-5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792990
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398
(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
CID 92525397
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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 136805397) is (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is Cc1ccc(-c2csc(N3N=C(/C=C/c4ccccc4O)C[C@@]3(O)C(F)(F)F)n2)cc1.
What is the InChIKey of (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is RUXJPFUGZHMURD-RQWLHQTBSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-14-6-8-15(9-7-14)18-13-31-20(26-18)28-21(30,22(23,24)25)12-17(27-28)11-10-16-4-2-3-5-19(16)29/h2-11,13,29-30H,12H2,1H3/b11-10+/t21-/m1/s1.
What are the key properties of (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 445.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 136805397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).