2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C13H17F3N6S — CID 91836707

IUPAC2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(CCCn3cccn3)CC2)s1
InChIInChI=1S/C13H17F3N6S/c14-13(15,16)11-18-19-12(23-11)21-9-7-20(8-10-21)4-2-6-22-5-1-3-17-22/h1,3,5H,2,4,6-10H2
InChIKeyOOFNGGIESVOHDE-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 91836707) has the molecular formula C13H17F3N6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID91836707
Molecular FormulaC13H17F3N6S
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(CCCn3cccn3)CC2)s1
InChIInChI=1S/C13H17F3N6S/c14-13(15,16)11-18-19-12(23-11)21-9-7-20(8-10-21)4-2-6-22-5-1-3-17-22/h1,3,5H,2,4,6-10H2
InChIKeyOOFNGGIESVOHDE-UHFFFAOYSA-N
XLogP1.97
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 91836707) is 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCN(CCCn3cccn3)CC2)s1.
What is the InChIKey of 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is OOFNGGIESVOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6S/c14-13(15,16)11-18-19-12(23-11)21-9-7-20(8-10-21)4-2-6-22-5-1-3-17-22/h1,3,5H,2,4,6-10H2.
What are the key properties of 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 346.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrazol-1-ylpropyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 91836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).