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

C21H18F3N3OS — CID 7243114

IUPAC(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H18F3N3OS/c1-13-3-7-15(8-4-13)17-11-20(28,21(22,23)24)27(26-17)19-25-18(12-29-19)16-9-5-14(2)6-10-16/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyAKRGXFYHPNUJTA-HXUWFJFHSA-N
MW417.46 g/mol
LogP5.29
Rot. Bonds3

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

(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 7243114) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID7243114
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H18F3N3OS/c1-13-3-7-15(8-4-13)17-11-20(28,21(22,23)24)27(26-17)19-25-18(12-29-19)16-9-5-14(2)6-10-16/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyAKRGXFYHPNUJTA-HXUWFJFHSA-N
XLogP5.29
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
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)-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
(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-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 92525200
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136716125
(3R)-5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136805397
(3R)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(furan-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40517164
5-[2-(furan-2-yl)ethenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 3564135
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873394

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 7243114) is (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is Cc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is AKRGXFYHPNUJTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-13-3-7-15(8-4-13)17-11-20(28,21(22,23)24)27(26-17)19-25-18(12-29-19)16-9-5-14(2)6-10-16/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 417.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 7243114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).