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

C31H25N3O5 — CID 127045713

IUPAC4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H25N3O5/c1-2-38-24-17-13-21(14-18-24)29-27(32-30(35)22-9-5-3-6-10-22)28(31(36)37)33-34(29)23-15-19-26(20-16-23)39-25-11-7-4-8-12-25/h3-20H,2H2,1H3,(H,32,35)(H,36,37)
InChIKeyOMNHLSACIDVOIX-UHFFFAOYSA-N
MW519.56 g/mol
LogP6.68
Rot. Bonds9

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

4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 127045713) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID127045713
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Name4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H25N3O5/c1-2-38-24-17-13-21(14-18-24)29-27(32-30(35)22-9-5-3-6-10-22)28(31(36)37)33-34(29)23-15-19-26(20-16-23)39-25-11-7-4-8-12-25/h3-20H,2H2,1H3,(H,32,35)(H,36,37)
InChIKeyOMNHLSACIDVOIX-UHFFFAOYSA-N
XLogP6.68
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (CID 127045713) is 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is CCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is OMNHLSACIDVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-2-38-24-17-13-21(14-18-24)29-27(32-30(35)22-9-5-3-6-10-22)28(31(36)37)33-34(29)23-15-19-26(20-16-23)39-25-11-7-4-8-12-25/h3-20H,2H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 519.56 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127045713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).