methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C16H16BrClN2O3 — CID 167817127

IUPACmethyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(COc2ccc(Br)c(Cl)c2)nn2c1CCCC2
InChIInChI=1S/C16H16BrClN2O3/c1-22-16(21)15-13(19-20-7-3-2-4-14(15)20)9-23-10-5-6-11(17)12(18)8-10/h5-6,8H,2-4,7,9H2,1H3
InChIKeyXPUAGTPQBGTVGA-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167817127) has the molecular formula C16H16BrClN2O3 and a molecular weight of 399.67 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167817127
Molecular FormulaC16H16BrClN2O3
Molecular Weight399.67 g/mol
Exact Mass398.00
IUPAC Namemethyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(COc2ccc(Br)c(Cl)c2)nn2c1CCCC2
InChIInChI=1S/C16H16BrClN2O3/c1-22-16(21)15-13(19-20-7-3-2-4-14(15)20)9-23-10-5-6-11(17)12(18)8-10/h5-6,8H,2-4,7,9H2,1H3
InChIKeyXPUAGTPQBGTVGA-UHFFFAOYSA-N
XLogP4.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167817127) is methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(COc2ccc(Br)c(Cl)c2)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is XPUAGTPQBGTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O3/c1-22-16(21)15-13(19-20-7-3-2-4-14(15)20)9-23-10-5-6-11(17)12(18)8-10/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 399.67 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167817127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).