2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole

C24H17F3N4OS — CID 23648729

IUPAC2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C24H17F3N4OS/c25-24(26,27)15-31-13-19(16-9-11-28-12-10-16)23(30-31)17-5-7-18(8-6-17)32-14-22-29-20-3-1-2-4-21(20)33-22/h1-13H,14-15H2
InChIKeyWSZACGUMTPJXHH-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.36
Rot. Bonds6

About 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole

2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole (PubChem CID 23648729) has the molecular formula C24H17F3N4OS and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole
PubChem CID23648729
Molecular FormulaC24H17F3N4OS
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C24H17F3N4OS/c25-24(26,27)15-31-13-19(16-9-11-28-12-10-16)23(30-31)17-5-7-18(8-6-17)32-14-22-29-20-3-1-2-4-21(20)33-22/h1-13H,14-15H2
InChIKeyWSZACGUMTPJXHH-UHFFFAOYSA-N
XLogP6.36
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole (CID 23648729) is 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole is FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4s3)cc2)n1.
What is the InChIKey of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is WSZACGUMTPJXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4OS/c25-24(26,27)15-31-13-19(16-9-11-28-12-10-16)23(30-31)17-5-7-18(8-6-17)32-14-22-29-20-3-1-2-4-21(20)33-22/h1-13H,14-15H2.
What are the key properties of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole?
2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 466.49 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 23648729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).