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

C12H10N2O4 — CID 847161

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyORKDEZMAVOKLOJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.55
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 847161) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID847161
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyORKDEZMAVOKLOJ-UHFFFAOYSA-N
XLogP1.55
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 776480
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 3159737
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135645043
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
5-(2,4-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 4737220

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid (CID 847161) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ORKDEZMAVOKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 847161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).