5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid

C13H11BrN2O5 — CID 136998301

IUPAC5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C13H11BrN2O5/c1-16-8(5-7(15-16)13(18)19)10-11(17)6(14)4-9-12(10)21-3-2-20-9/h4-5,17H,2-3H2,1H3,(H,18,19)
InChIKeyQSWSMDIMQBTOPM-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.02
Rot. Bonds2

About 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid

5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136998301) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136998301
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C13H11BrN2O5/c1-16-8(5-7(15-16)13(18)19)10-11(17)6(14)4-9-12(10)21-3-2-20-9/h4-5,17H,2-3H2,1H3,(H,18,19)
InChIKeyQSWSMDIMQBTOPM-UHFFFAOYSA-N
XLogP2.02
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136928655
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995194
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493941
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid (CID 136998301) is 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(O)c(Br)cc2c1OCCO2.
What is the InChIKey of 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QSWSMDIMQBTOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c1-16-8(5-7(15-16)13(18)19)10-11(17)6(14)4-9-12(10)21-3-2-20-9/h4-5,17H,2-3H2,1H3,(H,18,19).
What are the key properties of 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid?
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 355.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136998301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).