(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C18H16BrN3O4 — CID 31651951

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCc3cc4c(cc3Br)OCCO4)cc12
InChIInChI=1S/C18H16BrN3O4/c1-10-13-5-11(8-20-17(13)22(2)21-10)18(23)26-9-12-6-15-16(7-14(12)19)25-4-3-24-15/h5-8H,3-4,9H2,1-2H3
InChIKeySOTQRHJIPZCYNF-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.17
Rot. Bonds3

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 31651951) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID31651951
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCc3cc4c(cc3Br)OCCO4)cc12
InChIInChI=1S/C18H16BrN3O4/c1-10-13-5-11(8-20-17(13)22(2)21-10)18(23)26-9-12-6-15-16(7-14(12)19)25-4-3-24-15/h5-8H,3-4,9H2,1-2H3
InChIKeySOTQRHJIPZCYNF-UHFFFAOYSA-N
XLogP3.17
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 31651951) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OCc3cc4c(cc3Br)OCCO4)cc12.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is SOTQRHJIPZCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-10-13-5-11(8-20-17(13)22(2)21-10)18(23)26-9-12-6-15-16(7-14(12)19)25-4-3-24-15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 31651951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).