4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole

C12H13FN2S — CID 164931916

IUPAC4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole
SMILESFCCn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H13FN2S/c13-6-7-15-9-12(8-14-15)16-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyUOKGJXHAHXNTEF-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.14
Rot. Bonds5

About 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole

4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole (PubChem CID 164931916) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole
PubChem CID164931916
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole
SMILESFCCn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H13FN2S/c13-6-7-15-9-12(8-14-15)16-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyUOKGJXHAHXNTEF-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole?
The IUPAC name of 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole (CID 164931916) is 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole is FCCn1cc(SCc2ccccc2)cn1.
What is the InChIKey of 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole?
The InChIKey is UOKGJXHAHXNTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-6-7-15-9-12(8-14-15)16-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2.
What are the key properties of 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole?
4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole has a molecular weight of 236.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(2-fluoroethyl)pyrazole is sourced from PubChem (CID 164931916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).