3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid

C20H16N2O6 — CID 2381073

IUPAC3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c1-2-26-20(25)16-10-15(12-6-7-17-18(9-12)28-11-27-17)21-22(16)14-5-3-4-13(8-14)19(23)24/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyRDOBWHMKUSVMRW-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid

3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid (PubChem CID 2381073) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
PubChem CID2381073
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c1-2-26-20(25)16-10-15(12-6-7-17-18(9-12)28-11-27-17)21-22(16)14-5-3-4-13(8-14)19(23)24/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyRDOBWHMKUSVMRW-UHFFFAOYSA-N
XLogP3.14
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
CID 26596110
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 4225085
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid (CID 2381073) is 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid is CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The InChIKey is RDOBWHMKUSVMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-2-26-20(25)16-10-15(12-6-7-17-18(9-12)28-11-27-17)21-22(16)14-5-3-4-13(8-14)19(23)24/h3-10H,2,11H2,1H3,(H,23,24).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid has a molecular weight of 380.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2381073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).