4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole

C13H13F3N2S — CID 164872106

IUPAC4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESFC(F)(F)CCn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)6-7-18-9-12(8-17-18)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyMBVBLYOVYONWRV-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.13
Rot. Bonds5

About 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole

4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 164872106) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID164872106
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESFC(F)(F)CCn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)6-7-18-9-12(8-17-18)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyMBVBLYOVYONWRV-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole (CID 164872106) is 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole is FC(F)(F)CCn1cc(SCc2ccccc2)cn1.
What is the InChIKey of 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is MBVBLYOVYONWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c14-13(15,16)6-7-18-9-12(8-17-18)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2.
What are the key properties of 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole?
4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 286.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 164872106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).