3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde

C6H7BrN2O2 — CID 126744271

IUPAC3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde
SMILESCOCn1nc(Br)cc1C=O
InChIInChI=1S/C6H7BrN2O2/c1-11-4-9-5(3-10)2-6(7)8-9/h2-3H,4H2,1H3
InChIKeySPLJWNWJXVQXAN-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.06
Rot. Bonds3

About 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde

3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde (PubChem CID 126744271) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde
PubChem CID126744271
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde
SMILESCOCn1nc(Br)cc1C=O
InChIInChI=1S/C6H7BrN2O2/c1-11-4-9-5(3-10)2-6(7)8-9/h2-3H,4H2,1H3
InChIKeySPLJWNWJXVQXAN-UHFFFAOYSA-N
XLogP1.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.06
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 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde (CID 126744271) is 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde is COCn1nc(Br)cc1C=O.
What is the InChIKey of 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde?
The InChIKey is SPLJWNWJXVQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-11-4-9-5(3-10)2-6(7)8-9/h2-3H,4H2,1H3.
What are the key properties of 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde?
3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde has a molecular weight of 219.04 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(methoxymethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 126744271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).