4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid

C24H26N2O6 — CID 54558396

IUPAC4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid
SMILESCCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIInChI=1S/C24H26N2O6/c1-6-32-24(29)18-13-19(22-20(30-4)8-7-9-21(22)31-5)26(25-18)15-10-11-16(23(27)28)17(12-15)14(2)3/h7-14H,6H2,1-5H3,(H,27,28)
InChIKeyZOUTWPMQKJJRIR-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.55
Rot. Bonds8

About 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid

4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid (PubChem CID 54558396) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid
PubChem CID54558396
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid
SMILESCCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIInChI=1S/C24H26N2O6/c1-6-32-24(29)18-13-19(22-20(30-4)8-7-9-21(22)31-5)26(25-18)15-10-11-16(23(27)28)17(12-15)14(2)3/h7-14H,6H2,1-5H3,(H,27,28)
InChIKeyZOUTWPMQKJJRIR-UHFFFAOYSA-N
XLogP4.55
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 54074888
1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 22111795
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid (CID 54558396) is 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid is CCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)O)c(C(C)C)c2)n1.
What is the InChIKey of 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is ZOUTWPMQKJJRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-6-32-24(29)18-13-19(22-20(30-4)8-7-9-21(22)31-5)26(25-18)15-10-11-16(23(27)28)17(12-15)14(2)3/h7-14H,6H2,1-5H3,(H,27,28).
What are the key properties of 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid?
4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 438.48 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 54558396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).