3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid

C11H7ClN2O5 — CID 136931040

IUPAC3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(Cl)cc3c2OCO3)n[nH]1
InChIInChI=1S/C11H7ClN2O5/c12-4-1-7-10(19-3-18-7)8(9(4)15)5-2-6(11(16)17)14-13-5/h1-2,15H,3H2,(H,13,14)(H,16,17)
InChIKeyLUMOJLUNXKCJLR-UHFFFAOYSA-N
MW282.64 g/mol
LogP1.86
Rot. Bonds2

About 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136931040) has the molecular formula C11H7ClN2O5 and a molecular weight of 282.64 g/mol. Its IUPAC name is 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID136931040
Molecular FormulaC11H7ClN2O5
Molecular Weight282.64 g/mol
Exact Mass282.00
IUPAC Name3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(Cl)cc3c2OCO3)n[nH]1
InChIInChI=1S/C11H7ClN2O5/c12-4-1-7-10(19-3-18-7)8(9(4)15)5-2-6(11(16)17)14-13-5/h1-2,15H,3H2,(H,13,14)(H,16,17)
InChIKeyLUMOJLUNXKCJLR-UHFFFAOYSA-N
XLogP1.86
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117475202
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 136997983
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(3-chloro-5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991076
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928612
3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117493519
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
3-(4-chlorofuro[2,3-f][1]benzofuran-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117487490
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 136931040) is 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(O)c(Cl)cc3c2OCO3)n[nH]1.
What is the InChIKey of 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LUMOJLUNXKCJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O5/c12-4-1-7-10(19-3-18-7)8(9(4)15)5-2-6(11(16)17)14-13-5/h1-2,15H,3H2,(H,13,14)(H,16,17).
What are the key properties of 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 282.64 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136931040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).