3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde

C12H12BrFN2O2 — CID 59494545

IUPAC3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde
SMILESCOCCCn1nc(Br)c2c(F)cc(C=O)cc21
InChIInChI=1S/C12H12BrFN2O2/c1-18-4-2-3-16-10-6-8(7-17)5-9(14)11(10)12(13)15-16/h5-7H,2-4H2,1H3
InChIKeyVHXQSCNCHLPSND-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.79
Rot. Bonds5

About 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde

3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde (PubChem CID 59494545) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde
PubChem CID59494545
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde
SMILESCOCCCn1nc(Br)c2c(F)cc(C=O)cc21
InChIInChI=1S/C12H12BrFN2O2/c1-18-4-2-3-16-10-6-8(7-17)5-9(14)11(10)12(13)15-16/h5-7H,2-4H2,1H3
InChIKeyVHXQSCNCHLPSND-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde?
The IUPAC name of 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde (CID 59494545) is 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde.
What is the SMILES notation for 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde?
The canonical SMILES for 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde is COCCCn1nc(Br)c2c(F)cc(C=O)cc21.
What is the InChIKey of 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde?
The InChIKey is VHXQSCNCHLPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-18-4-2-3-16-10-6-8(7-17)5-9(14)11(10)12(13)15-16/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde?
3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde has a molecular weight of 315.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde is sourced from PubChem (CID 59494545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).