4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole

C12H8F3N3S — CID 163381210

IUPAC4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole
SMILESCc1[nH]nc(C(F)(F)F)c1-c1cccc2scnc12
InChIInChI=1S/C12H8F3N3S/c1-6-9(11(18-17-6)12(13,14)15)7-3-2-4-8-10(7)16-5-19-8/h2-5H,1H3,(H,17,18)
InChIKeyWDPMJDQWFPFQNW-UHFFFAOYSA-N
MW283.28 g/mol
LogP4.01
Rot. Bonds1

About 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole

4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole (PubChem CID 163381210) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole
PubChem CID163381210
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole
SMILESCc1[nH]nc(C(F)(F)F)c1-c1cccc2scnc12
InChIInChI=1S/C12H8F3N3S/c1-6-9(11(18-17-6)12(13,14)15)7-3-2-4-8-10(7)16-5-19-8/h2-5H,1H3,(H,17,18)
InChIKeyWDPMJDQWFPFQNW-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole (CID 163381210) is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole is Cc1[nH]nc(C(F)(F)F)c1-c1cccc2scnc12.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole?
The InChIKey is WDPMJDQWFPFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-6-9(11(18-17-6)12(13,14)15)7-3-2-4-8-10(7)16-5-19-8/h2-5H,1H3,(H,17,18).
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole?
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole has a molecular weight of 283.28 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 163381210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).