3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

C17H14N2O3 — CID 788035

IUPAC3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyQOTMSXYEJBWVMB-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.25
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 788035) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID788035
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyQOTMSXYEJBWVMB-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 788035) is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is QOTMSXYEJBWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21).
What are the key properties of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 788035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).