5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

C24H20N2O4 — CID 127047005

IUPAC5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N2O4/c1-2-29-19-12-8-17(9-13-19)23-16-22(24(27)28)25-26(23)18-10-14-21(15-11-18)30-20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,28)
InChIKeyGRDDGUBYUUVVGI-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.43
Rot. Bonds7

About 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 127047005) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID127047005
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N2O4/c1-2-29-19-12-8-17(9-13-19)23-16-22(24(27)28)25-26(23)18-10-14-21(15-11-18)30-20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,28)
InChIKeyGRDDGUBYUUVVGI-UHFFFAOYSA-N
XLogP5.43
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (CID 127047005) is 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is GRDDGUBYUUVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-2-29-19-12-8-17(9-13-19)23-16-22(24(27)28)25-26(23)18-10-14-21(15-11-18)30-20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,28).
What are the key properties of 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).