3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde

C11H11BrN2OS — CID 66232963

IUPAC3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(Br)sc2C)n1
InChIInChI=1S/C11H11BrN2OS/c1-3-14-5-8(6-15)11(13-14)9-4-10(12)16-7(9)2/h4-6H,3H2,1-2H3
InChIKeyIVKKTOOOBBECJE-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.51
Rot. Bonds3

About 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde

3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde (PubChem CID 66232963) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde
PubChem CID66232963
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(Br)sc2C)n1
InChIInChI=1S/C11H11BrN2OS/c1-3-14-5-8(6-15)11(13-14)9-4-10(12)16-7(9)2/h4-6H,3H2,1-2H3
InChIKeyIVKKTOOOBBECJE-UHFFFAOYSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde (CID 66232963) is 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2cc(Br)sc2C)n1.
What is the InChIKey of 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde?
The InChIKey is IVKKTOOOBBECJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-3-14-5-8(6-15)11(13-14)9-4-10(12)16-7(9)2/h4-6H,3H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde?
3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde has a molecular weight of 299.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 66232963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).