ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate

C14H17BrN2O4S — CID 175549441

IUPACethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCn1cc(Br)cn1
InChIInChI=1S/C14H17BrN2O4S/c1-3-21-22(18,19)14-5-4-11(2)8-13(14)20-7-6-17-10-12(15)9-16-17/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyHABCKJCNLAKCAX-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.76
Rot. Bonds7

About ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate

ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate (PubChem CID 175549441) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate
PubChem CID175549441
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Nameethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCn1cc(Br)cn1
InChIInChI=1S/C14H17BrN2O4S/c1-3-21-22(18,19)14-5-4-11(2)8-13(14)20-7-6-17-10-12(15)9-16-17/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyHABCKJCNLAKCAX-UHFFFAOYSA-N
XLogP2.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate (CID 175549441) is ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCn1cc(Br)cn1.
What is the InChIKey of ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate?
The InChIKey is HABCKJCNLAKCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-3-21-22(18,19)14-5-4-11(2)8-13(14)20-7-6-17-10-12(15)9-16-17/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate?
ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate has a molecular weight of 389.27 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 175549441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).