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BTM-3528

CAT: 0127-BUP04340-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04340-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2054998-45-5
Synonyms
BTM3528, BTM 3528
Purity
=98%
Smiles
O=C(O)C1=C(C=2C=CC=C(F)C2)C(=NN1C3=NC(=C(S3)SC(C)C)C=4C=CC(=CC4)C(F)(F)F)C

Chemical Information

4-(3-Fluorophenyl)-3-methyl-1-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CAS Number2054998-45-5
PubChem CID124108518
IUPAC Name4-(3-fluorophenyl)-3-methyl-1-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
Molecular FormulaC24H19F4N3O2S2
Molecular Weight521.6
XLogP7.4
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity738
SMILES
CC1=NN(C(=C1C2=CC(=CC=C2)F)C(=O)O)C3=NC(=C(S3)SC(C)C)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H19F4N3O2S2/c1-12(2)34-22-19(14-7-9-16(10-8-14)24(26,27)28)29-23(35-22)31-20(21(32)33)18(13(3)30-31)15-5-4-6-17(25)11-15/h4-12H,1-3H3,(H,32,33)
InChIKey
CSKLESTWCMVVHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-Fluorophenyl)-3-methyl-1-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CAS: 2054998-45-5
CID: 124108518
Formula: C24H19F4N3O2S2
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass521.08548185
Monoisotopic Mass521.08548185
Topological Polar Surface Area122 Ų
Heavy Atom Count35
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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