5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C16H15BrFN5O2 — CID 134220513

IUPAC5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCNCCOc1c(Br)cc(F)cc1Nc1ccn2ncc(C=O)c2n1
InChIInChI=1S/C16H15BrFN5O2/c1-19-3-5-25-15-12(17)6-11(18)7-13(15)21-14-2-4-23-16(22-14)10(9-24)8-20-23/h2,4,6-9,19H,3,5H2,1H3,(H,21,22)
InChIKeyLSRPEWCNDGGCHF-UHFFFAOYSA-N
MW408.23 g/mol
LogP2.79
Rot. Bonds7

About 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 134220513) has the molecular formula C16H15BrFN5O2 and a molecular weight of 408.23 g/mol. Its IUPAC name is 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID134220513
Molecular FormulaC16H15BrFN5O2
Molecular Weight408.23 g/mol
Exact Mass407.04
IUPAC Name5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCNCCOc1c(Br)cc(F)cc1Nc1ccn2ncc(C=O)c2n1
InChIInChI=1S/C16H15BrFN5O2/c1-19-3-5-25-15-12(17)6-11(18)7-13(15)21-14-2-4-23-16(22-14)10(9-24)8-20-23/h2,4,6-9,19H,3,5H2,1H3,(H,21,22)
InChIKeyLSRPEWCNDGGCHF-UHFFFAOYSA-N
XLogP2.79
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 134220513) is 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CNCCOc1c(Br)cc(F)cc1Nc1ccn2ncc(C=O)c2n1.
What is the InChIKey of 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is LSRPEWCNDGGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O2/c1-19-3-5-25-15-12(17)6-11(18)7-13(15)21-14-2-4-23-16(22-14)10(9-24)8-20-23/h2,4,6-9,19H,3,5H2,1H3,(H,21,22).
What are the key properties of 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 408.23 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 134220513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).