(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C13H13N3O3 — CID 65360475

IUPAC(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCn1ncc(C(=O)c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C13H13N3O3/c1-16-13(14)9(7-15-16)12(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5,14H2,1H3
InChIKeyXWKQNCCMKGUWLF-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.00
Rot. Bonds2

About (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 65360475) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID65360475
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCn1ncc(C(=O)c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C13H13N3O3/c1-16-13(14)9(7-15-16)12(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5,14H2,1H3
InChIKeyXWKQNCCMKGUWLF-UHFFFAOYSA-N
XLogP1.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 103124427
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 82294568
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114744165
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
2,3-dihydro-1,4-benzodioxin-6-yl(1,2,5-thiadiazol-3-yl)methanone
CID 105094160
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 112723801
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 65360475) is (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Cn1ncc(C(=O)c2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is XWKQNCCMKGUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-13(14)9(7-15-16)12(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 259.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 65360475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).