methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C15H15ClFN3O3 — CID 167869642

IUPACmethyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(COc2cnc(Cl)c(F)c2)nn2c1CCCC2
InChIInChI=1S/C15H15ClFN3O3/c1-22-15(21)13-11(19-20-5-3-2-4-12(13)20)8-23-9-6-10(17)14(16)18-7-9/h6-7H,2-5,8H2,1H3
InChIKeyOISYIUANGRPBOO-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167869642) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167869642
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Namemethyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(COc2cnc(Cl)c(F)c2)nn2c1CCCC2
InChIInChI=1S/C15H15ClFN3O3/c1-22-15(21)13-11(19-20-5-3-2-4-12(13)20)8-23-9-6-10(17)14(16)18-7-9/h6-7H,2-5,8H2,1H3
InChIKeyOISYIUANGRPBOO-UHFFFAOYSA-N
XLogP2.77
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167869642) is methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(COc2cnc(Cl)c(F)c2)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is OISYIUANGRPBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-22-15(21)13-11(19-20-5-3-2-4-12(13)20)8-23-9-6-10(17)14(16)18-7-9/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 339.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167869642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).