3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole

C17H23ClN2S — CID 135393689

IUPAC3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole
SMILESCC(C)CCn1nc(CCSCc2ccccc2)cc1Cl
InChIInChI=1S/C17H23ClN2S/c1-14(2)8-10-20-17(18)12-16(19-20)9-11-21-13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyABLDNLXEDMGSFC-UHFFFAOYSA-N
MW322.90 g/mol
LogP5.06
Rot. Bonds8

About 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole

3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole (PubChem CID 135393689) has the molecular formula C17H23ClN2S and a molecular weight of 322.90 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole.

Molecular Properties

Compound Name3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole
PubChem CID135393689
Molecular FormulaC17H23ClN2S
Molecular Weight322.90 g/mol
Exact Mass322.13
IUPAC Name3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole
SMILESCC(C)CCn1nc(CCSCc2ccccc2)cc1Cl
InChIInChI=1S/C17H23ClN2S/c1-14(2)8-10-20-17(18)12-16(19-20)9-11-21-13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyABLDNLXEDMGSFC-UHFFFAOYSA-N
XLogP5.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.90
LogP ≤ 55.06
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-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole?
The IUPAC name of 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole (CID 135393689) is 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole.
What is the SMILES notation for 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole?
The canonical SMILES for 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole is CC(C)CCn1nc(CCSCc2ccccc2)cc1Cl.
What is the InChIKey of 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole?
The InChIKey is ABLDNLXEDMGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-14(2)8-10-20-17(18)12-16(19-20)9-11-21-13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole?
3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole has a molecular weight of 322.90 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethyl)-5-chloro-1-(3-methylbutyl)pyrazole is sourced from PubChem (CID 135393689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).