4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid

C21H20N2O6 — CID 2084071

IUPAC4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-4-29-21(26)18-12-17(16-10-9-15(27-2)11-19(16)28-3)22-23(18)14-7-5-13(6-8-14)20(24)25/h5-12H,4H2,1-3H3,(H,24,25)
InChIKeyAKLWHCLVFSITCG-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.43
Rot. Bonds7

About 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid

4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid (PubChem CID 2084071) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
PubChem CID2084071
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-4-29-21(26)18-12-17(16-10-9-15(27-2)11-19(16)28-3)22-23(18)14-7-5-13(6-8-14)20(24)25/h5-12H,4H2,1-3H3,(H,24,25)
InChIKeyAKLWHCLVFSITCG-UHFFFAOYSA-N
XLogP3.43
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid (CID 2084071) is 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid is CCOC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
The InChIKey is AKLWHCLVFSITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-4-29-21(26)18-12-17(16-10-9-15(27-2)11-19(16)28-3)22-23(18)14-7-5-13(6-8-14)20(24)25/h5-12H,4H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid?
4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2084071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).