5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid

C17H14N2O3 — CID 122560857

IUPAC5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(-n3cccn3)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H14N2O3/c1-22-14-7-8-15(16(11-14)17(20)21)12-3-5-13(6-4-12)19-10-2-9-18-19/h2-11H,1H3,(H,20,21)
InChIKeyACSILVJMPFTHIQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.25
Rot. Bonds4

About 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid

5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid (PubChem CID 122560857) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid
PubChem CID122560857
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(-n3cccn3)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H14N2O3/c1-22-14-7-8-15(16(11-14)17(20)21)12-3-5-13(6-4-12)19-10-2-9-18-19/h2-11H,1H3,(H,20,21)
InChIKeyACSILVJMPFTHIQ-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 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid?
The IUPAC name of 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid (CID 122560857) is 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid?
The canonical SMILES for 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid is COc1ccc(-c2ccc(-n3cccn3)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid?
The InChIKey is ACSILVJMPFTHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-14-7-8-15(16(11-14)17(20)21)12-3-5-13(6-4-12)19-10-2-9-18-19/h2-11H,1H3,(H,20,21).
What are the key properties of 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid?
5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic 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 5-methoxy-2-(4-pyrazol-1-ylphenyl)benzoic acid is sourced from PubChem (CID 122560857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).