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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Related Compounds

1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
3,5-Dimethyl-1-(1-phenylsulfanylethyl)pyrazole
CID 3838666
4-Phenylethynyl-1,5-dimethylpyrazole
CID 5235227
1-Benzyl-3-methyl-1H-pyrazole
CID 10419637
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435398
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435410
1-[(1,3-Dimethyl-1H-pyrazol-4-YL)methyl]-2-(3-methylthiophen-2-YL)azepane
CID 46366472
4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-phenyl-vinyl]-3-phenyl-pyrazole
CID 52946333
4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(p-tolyl)vinyl]-3-(p-tolyl)pyrazole
CID 52946382
4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-(p-tolyl)vinyl]-3-(p-tolyl)pyrazole
CID 52947415
4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenyl-vinyl]-3-phenyl-pyrazole
CID 52949822

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).