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

C13H8BrN3O2 — CID 65347544

IUPAC1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccco1
InChIInChI=1S/C13H8BrN3O2/c14-10-3-4-12(15-6-10)17-7-9(8-18)13(16-17)11-2-1-5-19-11/h1-8H
InChIKeyXBEGVARHGOKSSG-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.10
Rot. Bonds3

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

1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 65347544) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
PubChem CID65347544
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccco1
InChIInChI=1S/C13H8BrN3O2/c14-10-3-4-12(15-6-10)17-7-9(8-18)13(16-17)11-2-1-5-19-11/h1-8H
InChIKeyXBEGVARHGOKSSG-UHFFFAOYSA-N
XLogP3.10
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.10
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-(furan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde (CID 65347544) is 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Br)cn2)nc1-c1ccco1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is XBEGVARHGOKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-3-4-12(15-6-10)17-7-9(8-18)13(16-17)11-2-1-5-19-11/h1-8H.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 318.13 g/mol, XLogP of 3.10, 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-(furan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65347544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).