1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid

C25H22N2O4 — CID 127047006

IUPAC1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-17(2)30-21-12-8-18(9-13-21)24-16-23(25(28)29)26-27(24)19-10-14-22(15-11-19)31-20-6-4-3-5-7-20/h3-17H,1-2H3,(H,28,29)
InChIKeyYMZIQERIFKUTOB-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.82
Rot. Bonds7

About 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid

1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 127047006) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
PubChem CID127047006
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-17(2)30-21-12-8-18(9-13-21)24-16-23(25(28)29)26-27(24)19-10-14-22(15-11-19)31-20-6-4-3-5-7-20/h3-17H,1-2H3,(H,28,29)
InChIKeyYMZIQERIFKUTOB-UHFFFAOYSA-N
XLogP5.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid (CID 127047006) is 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid is CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is YMZIQERIFKUTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17(2)30-21-12-8-18(9-13-21)24-16-23(25(28)29)26-27(24)19-10-14-22(15-11-19)31-20-6-4-3-5-7-20/h3-17H,1-2H3,(H,28,29).
What are the key properties of 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid?
1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127047006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).