1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde

C12H11BrClN3O — CID 65347603

IUPAC1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C=O
InChIInChI=1S/C12H11BrClN3O/c1-7(2)11-9(6-18)12(14)17(16-11)10-4-3-8(13)5-15-10/h3-7H,1-2H3
InChIKeyWGMWAYZOEWREDD-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.62
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde

1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 65347603) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID65347603
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C=O
InChIInChI=1S/C12H11BrClN3O/c1-7(2)11-9(6-18)12(14)17(16-11)10-4-3-8(13)5-15-10/h3-7H,1-2H3
InChIKeyWGMWAYZOEWREDD-UHFFFAOYSA-N
XLogP3.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde (CID 65347603) is 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C=O.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is WGMWAYZOEWREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-7(2)11-9(6-18)12(14)17(16-11)10-4-3-8(13)5-15-10/h3-7H,1-2H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 328.60 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 65347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).