N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine

C13H15F3N4S — CID 104731910

IUPACN-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
SMILESFC(F)(F)c1cc2c(NCC3CCCCS3)nccn2n1
InChIInChI=1S/C13H15F3N4S/c14-13(15,16)11-7-10-12(17-4-5-20(10)19-11)18-8-9-3-1-2-6-21-9/h4-5,7,9H,1-3,6,8H2,(H,17,18)
InChIKeyUUJLREGCTKOSBL-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.45
Rot. Bonds3

About N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine

N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine (PubChem CID 104731910) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
PubChem CID104731910
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC NameN-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
SMILESFC(F)(F)c1cc2c(NCC3CCCCS3)nccn2n1
InChIInChI=1S/C13H15F3N4S/c14-13(15,16)11-7-10-12(17-4-5-20(10)19-11)18-8-9-3-1-2-6-21-9/h4-5,7,9H,1-3,6,8H2,(H,17,18)
InChIKeyUUJLREGCTKOSBL-UHFFFAOYSA-N
XLogP3.45
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?
The IUPAC name of N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine (CID 104731910) is N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine is FC(F)(F)c1cc2c(NCC3CCCCS3)nccn2n1.
What is the InChIKey of N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?
The InChIKey is UUJLREGCTKOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c14-13(15,16)11-7-10-12(17-4-5-20(10)19-11)18-8-9-3-1-2-6-21-9/h4-5,7,9H,1-3,6,8H2,(H,17,18).
What are the key properties of N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?
N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine has a molecular weight of 316.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine is sourced from PubChem (CID 104731910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).