4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C33H19F7N6O4S2 — CID 170557303

IUPAC4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(C(c2ccc(F)cc2)c2c(C(F)(F)F)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c(C(F)(F)F)[nH]n1-c1nc(-c2ccccc2O)cs1
InChIInChI=1S/C33H19F7N6O4S2/c34-16-11-9-15(10-12-16)23(24-26(32(35,36)37)43-45(28(24)49)30-41-19(13-51-30)17-5-1-3-7-21(17)47)25-27(33(38,39)40)44-46(29(25)50)31-42-20(14-52-31)18-6-2-4-8-22(18)48/h1-14,23,43-44,47-48H
InChIKeyOKUVEKYMZQLPRH-UHFFFAOYSA-N
MW760.67 g/mol
LogP7.66
Rot. Bonds7

About 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 170557303) has the molecular formula C33H19F7N6O4S2 and a molecular weight of 760.67 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID170557303
Molecular FormulaC33H19F7N6O4S2
Molecular Weight760.67 g/mol
Exact Mass760.08
IUPAC Name4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(C(c2ccc(F)cc2)c2c(C(F)(F)F)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c(C(F)(F)F)[nH]n1-c1nc(-c2ccccc2O)cs1
InChIInChI=1S/C33H19F7N6O4S2/c34-16-11-9-15(10-12-16)23(24-26(32(35,36)37)43-45(28(24)49)30-41-19(13-51-30)17-5-1-3-7-21(17)47)25-27(33(38,39)40)44-46(29(25)50)31-42-20(14-52-31)18-6-2-4-8-22(18)48/h1-14,23,43-44,47-48H
InChIKeyOKUVEKYMZQLPRH-UHFFFAOYSA-N
XLogP7.66
TPSA141.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.67
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 170557303) is 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(C(c2ccc(F)cc2)c2c(C(F)(F)F)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c(C(F)(F)F)[nH]n1-c1nc(-c2ccccc2O)cs1.
What is the InChIKey of 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OKUVEKYMZQLPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F7N6O4S2/c34-16-11-9-15(10-12-16)23(24-26(32(35,36)37)43-45(28(24)49)30-41-19(13-51-30)17-5-1-3-7-21(17)47)25-27(33(38,39)40)44-46(29(25)50)31-42-20(14-52-31)18-6-2-4-8-22(18)48/h1-14,23,43-44,47-48H.
What are the key properties of 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 760.67 g/mol, XLogP of 7.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 170557303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).