2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C17H9F4N5S — CID 67106772

IUPAC2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFc1ccc(-c2nn(-c3nnc(C(F)(F)F)s3)cc2-c2ccncc2)cc1
InChIInChI=1S/C17H9F4N5S/c18-12-3-1-11(2-4-12)14-13(10-5-7-22-8-6-10)9-26(25-14)16-24-23-15(27-16)17(19,20)21/h1-9H
InChIKeyLLGWROAUXFXCQT-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.61
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 67106772) has the molecular formula C17H9F4N5S and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID67106772
Molecular FormulaC17H9F4N5S
Molecular Weight391.35 g/mol
Exact Mass391.05
IUPAC Name2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFc1ccc(-c2nn(-c3nnc(C(F)(F)F)s3)cc2-c2ccncc2)cc1
InChIInChI=1S/C17H9F4N5S/c18-12-3-1-11(2-4-12)14-13(10-5-7-22-8-6-10)9-26(25-14)16-24-23-15(27-16)17(19,20)21/h1-9H
InChIKeyLLGWROAUXFXCQT-UHFFFAOYSA-N
XLogP4.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 67106772) is 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Fc1ccc(-c2nn(-c3nnc(C(F)(F)F)s3)cc2-c2ccncc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is LLGWROAUXFXCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N5S/c18-12-3-1-11(2-4-12)14-13(10-5-7-22-8-6-10)9-26(25-14)16-24-23-15(27-16)17(19,20)21/h1-9H.
What are the key properties of 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 391.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 67106772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).