3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole

C10H17ClN2S — CID 135393575

IUPAC3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole
SMILESCCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C10H17ClN2S/c1-3-4-6-14-7-5-9-8-10(11)13(2)12-9/h8H,3-7H2,1-2H3
InChIKeySMVCUFFWELEJOZ-UHFFFAOYSA-N
MW232.78 g/mol
LogP3.15
Rot. Bonds6

About 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole

3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole (PubChem CID 135393575) has the molecular formula C10H17ClN2S and a molecular weight of 232.78 g/mol. Its IUPAC name is 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole.

Molecular Properties

Compound Name3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole
PubChem CID135393575
Molecular FormulaC10H17ClN2S
Molecular Weight232.78 g/mol
Exact Mass232.08
IUPAC Name3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole
SMILESCCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C10H17ClN2S/c1-3-4-6-14-7-5-9-8-10(11)13(2)12-9/h8H,3-7H2,1-2H3
InChIKeySMVCUFFWELEJOZ-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole?
The IUPAC name of 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole (CID 135393575) is 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole.
What is the SMILES notation for 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole?
The canonical SMILES for 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole is CCCCSCCc1cc(Cl)n(C)n1.
What is the InChIKey of 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole?
The InChIKey is SMVCUFFWELEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2S/c1-3-4-6-14-7-5-9-8-10(11)13(2)12-9/h8H,3-7H2,1-2H3.
What are the key properties of 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole?
3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole has a molecular weight of 232.78 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylsulfanylethyl)-5-chloro-1-methylpyrazole is sourced from PubChem (CID 135393575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).