methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C17H15BrFN3O4 — CID 167830489

IUPACmethyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(Cn2c(=O)oc3cc(F)c(Br)cc32)nn2c1CCCC2
InChIInChI=1S/C17H15BrFN3O4/c1-25-16(23)15-11(20-22-5-3-2-4-12(15)22)8-21-13-6-9(18)10(19)7-14(13)26-17(21)24/h6-7H,2-5,8H2,1H3
InChIKeyQQUGKFBEAGIRSE-UHFFFAOYSA-N
MW424.23 g/mol
LogP2.86
Rot. Bonds3

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

methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167830489) has the molecular formula C17H15BrFN3O4 and a molecular weight of 424.23 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167830489
Molecular FormulaC17H15BrFN3O4
Molecular Weight424.23 g/mol
Exact Mass423.02
IUPAC Namemethyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(Cn2c(=O)oc3cc(F)c(Br)cc32)nn2c1CCCC2
InChIInChI=1S/C17H15BrFN3O4/c1-25-16(23)15-11(20-22-5-3-2-4-12(15)22)8-21-13-6-9(18)10(19)7-14(13)26-17(21)24/h6-7H,2-5,8H2,1H3
InChIKeyQQUGKFBEAGIRSE-UHFFFAOYSA-N
XLogP2.86
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167830489) is methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(Cn2c(=O)oc3cc(F)c(Br)cc32)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is QQUGKFBEAGIRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O4/c1-25-16(23)15-11(20-22-5-3-2-4-12(15)22)8-21-13-6-9(18)10(19)7-14(13)26-17(21)24/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 424.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167830489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).