3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole

C8H14N2S — CID 90339135

IUPAC3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole
SMILESCCSCCc1cc(C)[nH]n1
InChIInChI=1S/C8H14N2S/c1-3-11-5-4-8-6-7(2)9-10-8/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyJZQDTLVNGOXWIJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.01
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole

3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole (PubChem CID 90339135) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole
PubChem CID90339135
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole
SMILESCCSCCc1cc(C)[nH]n1
InChIInChI=1S/C8H14N2S/c1-3-11-5-4-8-6-7(2)9-10-8/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyJZQDTLVNGOXWIJ-UHFFFAOYSA-N
XLogP2.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-diethyl-1H-pyrazole
CID 4306367
3(5)-Methyl-5(3)-t-butylpyrazole
CID 145296
N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50962580
N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50974668
5-pentyl-3-(trifluoromethyl)-1H-pyrazole
CID 15364666
3-Ethyl-5-methyl-1H-pyrazole
CID 12218432
5-butyl-3-trifluoromethyl-1H-pyrazole
CID 14297157
3-(difluoromethyl)-5-ethyl-1H-pyrazole
CID 23006210
3-(1,1-difluoroethyl)-5-methyl-1H-pyrazole
CID 91279260
ethane;5-ethyl-3-(trifluoromethyl)-1H-pyrazole
CID 172367519
5-Isopropyl-3-methyl-1H-pyrazole
CID 10844390
5-methyl-3-propyl-1H-pyrazole
CID 12588995

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole (CID 90339135) is 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole is CCSCCc1cc(C)[nH]n1.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole?
The InChIKey is JZQDTLVNGOXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-11-5-4-8-6-7(2)9-10-8/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole?
3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole has a molecular weight of 170.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 90339135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).