methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate

C13H11BrN2O4 — CID 72793249

IUPACmethyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate
SMILESCOC(=O)/C=C/c1c(C(=O)OC)nn2c(Br)cccc12
InChIInChI=1S/C13H11BrN2O4/c1-19-11(17)7-6-8-9-4-3-5-10(14)16(9)15-12(8)13(18)20-2/h3-7H,1-2H3/b7-6+
InChIKeyMPTGSNXXUGIOPD-VOTSOKGWSA-N
MW339.15 g/mol
LogP2.07
Rot. Bonds3

About methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate

methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate (PubChem CID 72793249) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate
PubChem CID72793249
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Namemethyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate
SMILESCOC(=O)/C=C/c1c(C(=O)OC)nn2c(Br)cccc12
InChIInChI=1S/C13H11BrN2O4/c1-19-11(17)7-6-8-9-4-3-5-10(14)16(9)15-12(8)13(18)20-2/h3-7H,1-2H3/b7-6+
InChIKeyMPTGSNXXUGIOPD-VOTSOKGWSA-N
XLogP2.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate?
The IUPAC name of methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate (CID 72793249) is methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate is COC(=O)/C=C/c1c(C(=O)OC)nn2c(Br)cccc12.
What is the InChIKey of methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate?
The InChIKey is MPTGSNXXUGIOPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-19-11(17)7-6-8-9-4-3-5-10(14)16(9)15-12(8)13(18)20-2/h3-7H,1-2H3/b7-6+.
What are the key properties of methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate?
methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate has a molecular weight of 339.15 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyridine-2-carboxylate is sourced from PubChem (CID 72793249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).