(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

C21H18F3N3O3S — CID 40813076

IUPAC(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1
InChIInChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(18(10-14)30-2)16-11-20(28,21(22,23)24)27(26-16)19-25-17(12-31-19)13-6-4-3-5-7-13/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyNSQQRUPFFNXVNF-HXUWFJFHSA-N
MW449.45 g/mol
LogP4.69
Rot. Bonds5

About (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 40813076) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID40813076
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1
InChIInChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(18(10-14)30-2)16-11-20(28,21(22,23)24)27(26-16)19-25-17(12-31-19)13-6-4-3-5-7-13/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyNSQQRUPFFNXVNF-HXUWFJFHSA-N
XLogP4.69
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(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
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)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136716125
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
(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-(furan-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40517164
(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
5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4106154

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 40813076) is (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1.
What is the InChIKey of (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is NSQQRUPFFNXVNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(18(10-14)30-2)16-11-20(28,21(22,23)24)27(26-16)19-25-17(12-31-19)13-6-4-3-5-7-13/h3-10,12,28H,11H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 449.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 40813076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).