3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid

C13H12N2O4 — CID 117404393

IUPAC3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc2c1OCCO2
InChIInChI=1S/C13H12N2O4/c1-7-4-8(5-11-12(7)19-3-2-18-11)9-6-10(13(16)17)15-14-9/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyJBVDDKGVKXLKHQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.85
Rot. Bonds2

About 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid

3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117404393) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117404393
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc2c1OCCO2
InChIInChI=1S/C13H12N2O4/c1-7-4-8(5-11-12(7)19-3-2-18-11)9-6-10(13(16)17)15-14-9/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyJBVDDKGVKXLKHQ-UHFFFAOYSA-N
XLogP1.85
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117475202
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117493519
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 117471857
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid (CID 117404393) is 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)[nH]n2)cc2c1OCCO2.
What is the InChIKey of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is JBVDDKGVKXLKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-4-8(5-11-12(7)19-3-2-18-11)9-6-10(13(16)17)15-14-9/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid?
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117404393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).