1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde

C13H7Br2N3OS — CID 65347640

IUPAC1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccc(Br)s1
InChIInChI=1S/C13H7Br2N3OS/c14-9-1-4-12(16-5-9)18-6-8(7-19)13(17-18)10-2-3-11(15)20-10/h1-7H
InChIKeyZLUSHKNDUICBBG-UHFFFAOYSA-N
MW413.09 g/mol
LogP4.33
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde

1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 65347640) has the molecular formula C13H7Br2N3OS and a molecular weight of 413.09 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID65347640
Molecular FormulaC13H7Br2N3OS
Molecular Weight413.09 g/mol
Exact Mass410.87
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccc(Br)s1
InChIInChI=1S/C13H7Br2N3OS/c14-9-1-4-12(16-5-9)18-6-8(7-19)13(17-18)10-2-3-11(15)20-10/h1-7H
InChIKeyZLUSHKNDUICBBG-UHFFFAOYSA-N
XLogP4.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.09
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde (CID 65347640) is 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is ZLUSHKNDUICBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2N3OS/c14-9-1-4-12(16-5-9)18-6-8(7-19)13(17-18)10-2-3-11(15)20-10/h1-7H.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 413.09 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).