5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde

C8H5BrN2OS — CID 60999218

IUPAC5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1ccc(Br)s1
InChIInChI=1S/C8H5BrN2OS/c9-7-2-1-6(13-7)8-5(4-12)3-10-11-8/h1-4H,(H,10,11)
InChIKeyQMAFAPNMLNJEQL-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.71
Rot. Bonds2

About 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde

5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 60999218) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID60999218
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1ccc(Br)s1
InChIInChI=1S/C8H5BrN2OS/c9-7-2-1-6(13-7)8-5(4-12)3-10-11-8/h1-4H,(H,10,11)
InChIKeyQMAFAPNMLNJEQL-UHFFFAOYSA-N
XLogP2.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde (CID 60999218) is 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is QMAFAPNMLNJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-7-2-1-6(13-7)8-5(4-12)3-10-11-8/h1-4H,(H,10,11).
What are the key properties of 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde?
5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 257.11 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 60999218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).