5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid

C26H24N2O3 — CID 127047008

IUPAC5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O3/c1-18(2)20-8-12-22(13-9-20)28-25(16-24(27-28)26(29)30)21-10-14-23(15-11-21)31-17-19-6-4-3-5-7-19/h3-16,18H,17H2,1-2H3,(H,29,30)
InChIKeyUENGMGNNNAYDNG-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.94
Rot. Bonds7

About 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid

5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid (PubChem CID 127047008) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
PubChem CID127047008
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O3/c1-18(2)20-8-12-22(13-9-20)28-25(16-24(27-28)26(29)30)21-10-14-23(15-11-21)31-17-19-6-4-3-5-7-19/h3-16,18H,17H2,1-2H3,(H,29,30)
InChIKeyUENGMGNNNAYDNG-UHFFFAOYSA-N
XLogP5.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid (CID 127047008) is 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid is CC(C)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is UENGMGNNNAYDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-18(2)20-8-12-22(13-9-20)28-25(16-24(27-28)26(29)30)21-10-14-23(15-11-21)31-17-19-6-4-3-5-7-19/h3-16,18H,17H2,1-2H3,(H,29,30).
What are the key properties of 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127047008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).