2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid

C17H13BrCl2N2O3S2 — CID 151246039

IUPAC2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid
SMILESCCc1c(C=CS(=O)(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C17H13BrCl2N2O3S2/c1-2-11-13(7-8-27(23,24)25)21-22(14-4-3-10(19)9-12(14)20)17(11)15-5-6-16(18)26-15/h3-9H,2H2,1H3,(H,23,24,25)
InChIKeyNRIFFSLEZPOJGE-UHFFFAOYSA-N
MW508.25 g/mol
LogP6.09
Rot. Bonds5

About 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid

2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid (PubChem CID 151246039) has the molecular formula C17H13BrCl2N2O3S2 and a molecular weight of 508.25 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid
PubChem CID151246039
Molecular FormulaC17H13BrCl2N2O3S2
Molecular Weight508.25 g/mol
Exact Mass505.89
IUPAC Name2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid
SMILESCCc1c(C=CS(=O)(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C17H13BrCl2N2O3S2/c1-2-11-13(7-8-27(23,24)25)21-22(14-4-3-10(19)9-12(14)20)17(11)15-5-6-16(18)26-15/h3-9H,2H2,1H3,(H,23,24,25)
InChIKeyNRIFFSLEZPOJGE-UHFFFAOYSA-N
XLogP6.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.25
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid (CID 151246039) is 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid is CCc1c(C=CS(=O)(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid?
The InChIKey is NRIFFSLEZPOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O3S2/c1-2-11-13(7-8-27(23,24)25)21-22(14-4-3-10(19)9-12(14)20)17(11)15-5-6-16(18)26-15/h3-9H,2H2,1H3,(H,23,24,25).
What are the key properties of 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid?
2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid has a molecular weight of 508.25 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid is sourced from PubChem (CID 151246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).