1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde

C11H9BrClN3O2 — CID 65347557

IUPAC1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(Br)cn2)c(Cl)c1C=O
InChIInChI=1S/C11H9BrClN3O2/c1-18-6-9-8(5-17)11(13)16(15-9)10-3-2-7(12)4-14-10/h2-5H,6H2,1H3
InChIKeyIQMZIXXFNUVUOE-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.64
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde

1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 65347557) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde
PubChem CID65347557
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(Br)cn2)c(Cl)c1C=O
InChIInChI=1S/C11H9BrClN3O2/c1-18-6-9-8(5-17)11(13)16(15-9)10-3-2-7(12)4-14-10/h2-5H,6H2,1H3
InChIKeyIQMZIXXFNUVUOE-UHFFFAOYSA-N
XLogP2.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.64
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)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde (CID 65347557) is 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde is COCc1nn(-c2ccc(Br)cn2)c(Cl)c1C=O.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is IQMZIXXFNUVUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c1-18-6-9-8(5-17)11(13)16(15-9)10-3-2-7(12)4-14-10/h2-5H,6H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 330.57 g/mol, XLogP of 2.64, 4 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)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65347557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).