4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde

C13H9BrN2OS — CID 129228275

IUPAC4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C13H9BrN2OS/c14-10-1-2-13-8(3-10)4-11(18-13)5-9-6-15-16-12(9)7-17/h1-4,6-7H,5H2,(H,15,16)
InChIKeyHGMMPGJBIXELMH-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.79
Rot. Bonds3

About 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde

4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde (PubChem CID 129228275) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde
PubChem CID129228275
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C13H9BrN2OS/c14-10-1-2-13-8(3-10)4-11(18-13)5-9-6-15-16-12(9)7-17/h1-4,6-7H,5H2,(H,15,16)
InChIKeyHGMMPGJBIXELMH-UHFFFAOYSA-N
XLogP3.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.79
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 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde (CID 129228275) is 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde is O=Cc1[nH]ncc1Cc1cc2cc(Br)ccc2s1.
What is the InChIKey of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde?
The InChIKey is HGMMPGJBIXELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-10-1-2-13-8(3-10)4-11(18-13)5-9-6-15-16-12(9)7-17/h1-4,6-7H,5H2,(H,15,16).
What are the key properties of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde?
4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde has a molecular weight of 321.20 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 129228275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).