2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid

C12H10N2O5 — CID 99988508

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C12H10N2O5/c15-11-6-8(12(16)17)13-14(11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5-6,13H,3-4H2,(H,16,17)
InChIKeyBVYLHJRZWBVBCX-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.63
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 99988508) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID99988508
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C12H10N2O5/c15-11-6-8(12(16)17)13-14(11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5-6,13H,3-4H2,(H,16,17)
InChIKeyBVYLHJRZWBVBCX-UHFFFAOYSA-N
XLogP0.63
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carboxylic acid
CID 117008801
2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83548388
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013245
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one
CID 115370868
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 99988508) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(-c2ccc3c(c2)OCCO3)[nH]1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is BVYLHJRZWBVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c15-11-6-8(12(16)17)13-14(11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5-6,13H,3-4H2,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 262.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 99988508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).