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

C9H7BrN2OS — CID 66232493

IUPAC5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESCc1sc(Br)cc1-c1[nH]ncc1C=O
InChIInChI=1S/C9H7BrN2OS/c1-5-7(2-8(10)14-5)9-6(4-13)3-11-12-9/h2-4H,1H3,(H,11,12)
InChIKeyADONGJPKJFSIOK-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.02
Rot. Bonds2

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

5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 66232493) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID66232493
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESCc1sc(Br)cc1-c1[nH]ncc1C=O
InChIInChI=1S/C9H7BrN2OS/c1-5-7(2-8(10)14-5)9-6(4-13)3-11-12-9/h2-4H,1H3,(H,11,12)
InChIKeyADONGJPKJFSIOK-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.02
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-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde (CID 66232493) is 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde is Cc1sc(Br)cc1-c1[nH]ncc1C=O.
What is the InChIKey of 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is ADONGJPKJFSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-5-7(2-8(10)14-5)9-6(4-13)3-11-12-9/h2-4H,1H3,(H,11,12).
What are the key properties of 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde?
5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 271.14 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 66232493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).