(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C20H18BrN3O4 — CID 55704761

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3cc4c(cc3Br)OCCO4)cn2)n1
InChIInChI=1S/C20H18BrN3O4/c1-12-7-13(2)24(23-12)19-4-3-14(10-22-19)20(25)28-11-15-8-17-18(9-16(15)21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyNSQXOIIXJHVMER-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.77
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55704761) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55704761
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3cc4c(cc3Br)OCCO4)cn2)n1
InChIInChI=1S/C20H18BrN3O4/c1-12-7-13(2)24(23-12)19-4-3-14(10-22-19)20(25)28-11-15-8-17-18(9-16(15)21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyNSQXOIIXJHVMER-UHFFFAOYSA-N
XLogP3.77
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.77
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 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55704761) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCc3cc4c(cc3Br)OCCO4)cn2)n1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is NSQXOIIXJHVMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-12-7-13(2)24(23-12)19-4-3-14(10-22-19)20(25)28-11-15-8-17-18(9-16(15)21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 444.29 g/mol, XLogP of 3.77, 4 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 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55704761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).