4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid

C26H30N2O4 — CID 73292407

IUPAC4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30N2O4/c1-25(2)15-19(16-26(3,4)32-25)20-14-22(17-10-12-18(13-11-17)24(29)30)28(27-20)21-8-6-7-9-23(21)31-5/h6-14,19H,15-16H2,1-5H3,(H,29,30)
InChIKeyXYSHMBJCFQUYFS-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.70
Rot. Bonds5

About 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid

4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid (PubChem CID 73292407) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid
PubChem CID73292407
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30N2O4/c1-25(2)15-19(16-26(3,4)32-25)20-14-22(17-10-12-18(13-11-17)24(29)30)28(27-20)21-8-6-7-9-23(21)31-5/h6-14,19H,15-16H2,1-5H3,(H,29,30)
InChIKeyXYSHMBJCFQUYFS-UHFFFAOYSA-N
XLogP5.70
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol
CID 73292408
N-[2-(dimethylamino)ethyl]-4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzamide
CID 73294180
5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine
CID 73293612
3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole
CID 90039997
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
CID 70687990
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 73291875
3,5-bis(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazole
CID 4575566
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
[1-(2-methoxyphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071949
4-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798433
CID 66755533
CID 66755533
1-(2-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361926

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid (CID 73292407) is 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid is COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid?
The InChIKey is XYSHMBJCFQUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-25(2)15-19(16-26(3,4)32-25)20-14-22(17-10-12-18(13-11-17)24(29)30)28(27-20)21-8-6-7-9-23(21)31-5/h6-14,19H,15-16H2,1-5H3,(H,29,30).
What are the key properties of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid?
4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 73292407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).