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

C34H25F3N6O4S2 — CID 170557304

IUPAC2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O
InChIInChI=1S/C34H25F3N6O4S2/c1-17-27(30(46)42(40-17)32-38-23(15-48-32)21-7-3-5-9-25(21)44)29(19-11-13-20(14-12-19)34(35,36)37)28-18(2)41-43(31(28)47)33-39-24(16-49-33)22-8-4-6-10-26(22)45/h3-16,29,40-41,44-45H,1-2H3
InChIKeyHEUVIQCHPCRKNP-UHFFFAOYSA-N
MW702.74 g/mol
LogP7.12
Rot. Bonds7

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

2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 170557304) has the molecular formula C34H25F3N6O4S2 and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID170557304
Molecular FormulaC34H25F3N6O4S2
Molecular Weight702.74 g/mol
Exact Mass702.13
IUPAC Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O
InChIInChI=1S/C34H25F3N6O4S2/c1-17-27(30(46)42(40-17)32-38-23(15-48-32)21-7-3-5-9-25(21)44)29(19-11-13-20(14-12-19)34(35,36)37)28-18(2)41-43(31(28)47)33-39-24(16-49-33)22-8-4-6-10-26(22)45/h3-16,29,40-41,44-45H,1-2H3
InChIKeyHEUVIQCHPCRKNP-UHFFFAOYSA-N
XLogP7.12
TPSA141.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one (CID 170557304) is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HEUVIQCHPCRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N6O4S2/c1-17-27(30(46)42(40-17)32-38-23(15-48-32)21-7-3-5-9-25(21)44)29(19-11-13-20(14-12-19)34(35,36)37)28-18(2)41-43(31(28)47)33-39-24(16-49-33)22-8-4-6-10-26(22)45/h3-16,29,40-41,44-45H,1-2H3.
What are the key properties of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one?
2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 702.74 g/mol, XLogP of 7.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 170557304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).