2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C12H23BrN2OS — CID 170083619

IUPAC2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCCc1c(Br)c(C)nn1COCCS(C)(C)C
InChIInChI=1S/C12H23BrN2OS/c1-6-11-12(13)10(2)14-15(11)9-16-7-8-17(3,4)5/h6-9H2,1-5H3
InChIKeyVGKAEQCNAHRLDP-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.18
Rot. Bonds6

About 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 170083619) has the molecular formula C12H23BrN2OS and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID170083619
Molecular FormulaC12H23BrN2OS
Molecular Weight323.30 g/mol
Exact Mass322.07
IUPAC Name2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCCc1c(Br)c(C)nn1COCCS(C)(C)C
InChIInChI=1S/C12H23BrN2OS/c1-6-11-12(13)10(2)14-15(11)9-16-7-8-17(3,4)5/h6-9H2,1-5H3
InChIKeyVGKAEQCNAHRLDP-UHFFFAOYSA-N
XLogP3.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.18
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 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 170083619) is 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CCc1c(Br)c(C)nn1COCCS(C)(C)C.
What is the InChIKey of 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is VGKAEQCNAHRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2OS/c1-6-11-12(13)10(2)14-15(11)9-16-7-8-17(3,4)5/h6-9H2,1-5H3.
What are the key properties of 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 323.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 170083619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).