4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide

C14H14BrN3O3 — CID 5295506

IUPAC4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14BrN3O3/c1-2-18-13(10(15)8-16-18)14(19)17-9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,19)
InChIKeyBSVGLJPEYYLNOA-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.69
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 5295506) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide
PubChem CID5295506
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14BrN3O3/c1-2-18-13(10(15)8-16-18)14(19)17-9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,19)
InChIKeyBSVGLJPEYYLNOA-UHFFFAOYSA-N
XLogP2.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide (CID 5295506) is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is BSVGLJPEYYLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-2-18-13(10(15)8-16-18)14(19)17-9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide?
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 5295506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).