4-benzylsulfanyl-1-ethyl-5-methylpyrazole

C13H16N2S — CID 167575635

IUPAC4-benzylsulfanyl-1-ethyl-5-methylpyrazole
SMILESCCn1ncc(SCc2ccccc2)c1C
InChIInChI=1S/C13H16N2S/c1-3-15-11(2)13(9-14-15)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyRPHAVDZPKNDGEA-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.50
Rot. Bonds4

About 4-benzylsulfanyl-1-ethyl-5-methylpyrazole

4-benzylsulfanyl-1-ethyl-5-methylpyrazole (PubChem CID 167575635) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-ethyl-5-methylpyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-ethyl-5-methylpyrazole
PubChem CID167575635
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-benzylsulfanyl-1-ethyl-5-methylpyrazole
SMILESCCn1ncc(SCc2ccccc2)c1C
InChIInChI=1S/C13H16N2S/c1-3-15-11(2)13(9-14-15)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyRPHAVDZPKNDGEA-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-ethyl-5-methylpyrazole?
The IUPAC name of 4-benzylsulfanyl-1-ethyl-5-methylpyrazole (CID 167575635) is 4-benzylsulfanyl-1-ethyl-5-methylpyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-ethyl-5-methylpyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-ethyl-5-methylpyrazole is CCn1ncc(SCc2ccccc2)c1C.
What is the InChIKey of 4-benzylsulfanyl-1-ethyl-5-methylpyrazole?
The InChIKey is RPHAVDZPKNDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-15-11(2)13(9-14-15)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-1-ethyl-5-methylpyrazole?
4-benzylsulfanyl-1-ethyl-5-methylpyrazole has a molecular weight of 232.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-ethyl-5-methylpyrazole is sourced from PubChem (CID 167575635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).