[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone

C19H14BrF3N4O2S — CID 86574477

IUPAC[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1)N1CCSC1
InChIInChI=1S/C19H14BrF3N4O2S/c20-13-6-12(7-15(8-13)29-19(21,22)23)17-9-16(18(28)26-4-5-30-11-26)25-27(17)14-2-1-3-24-10-14/h1-3,6-10H,4-5,11H2
InChIKeyGWGHEVKBYTWHEU-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.74
Rot. Bonds4

About [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone

[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 86574477) has the molecular formula C19H14BrF3N4O2S and a molecular weight of 499.31 g/mol. Its IUPAC name is [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID86574477
Molecular FormulaC19H14BrF3N4O2S
Molecular Weight499.31 g/mol
Exact Mass498.00
IUPAC Name[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1)N1CCSC1
InChIInChI=1S/C19H14BrF3N4O2S/c20-13-6-12(7-15(8-13)29-19(21,22)23)17-9-16(18(28)26-4-5-30-11-26)25-27(17)14-2-1-3-24-10-14/h1-3,6-10H,4-5,11H2
InChIKeyGWGHEVKBYTWHEU-UHFFFAOYSA-N
XLogP4.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone (CID 86574477) is [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone is O=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1)N1CCSC1.
What is the InChIKey of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is GWGHEVKBYTWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O2S/c20-13-6-12(7-15(8-13)29-19(21,22)23)17-9-16(18(28)26-4-5-30-11-26)25-27(17)14-2-1-3-24-10-14/h1-3,6-10H,4-5,11H2.
What are the key properties of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone?
[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 499.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 86574477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).