[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate

C23H18N2O2 — CID 1211014

IUPAC[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate
SMILESCc1c(-c2ccccc2OC(=O)c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-17-21(16-24-25(17)19-12-6-3-7-13-19)20-14-8-9-15-22(20)27-23(26)18-10-4-2-5-11-18/h2-16H,1H3
InChIKeyWCJSTALOYVXKOA-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.07
Rot. Bonds4

About [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate

[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate (PubChem CID 1211014) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate
PubChem CID1211014
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate
SMILESCc1c(-c2ccccc2OC(=O)c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-17-21(16-24-25(17)19-12-6-3-7-13-19)20-14-8-9-15-22(20)27-23(26)18-10-4-2-5-11-18/h2-16H,1H3
InChIKeyWCJSTALOYVXKOA-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate?
The IUPAC name of [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate (CID 1211014) is [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate.
What is the SMILES notation for [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate?
The canonical SMILES for [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate is Cc1c(-c2ccccc2OC(=O)c2ccccc2)cnn1-c1ccccc1.
What is the InChIKey of [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate?
The InChIKey is WCJSTALOYVXKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-17-21(16-24-25(17)19-12-6-3-7-13-19)20-14-8-9-15-22(20)27-23(26)18-10-4-2-5-11-18/h2-16H,1H3.
What are the key properties of [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate?
[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate has a molecular weight of 354.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1-phenylpyrazol-4-yl)phenyl] benzoate is sourced from PubChem (CID 1211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).