3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole

C22H14ClN3O — CID 2765354

IUPAC3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
SMILESClc1ccc(-c2onc3ccc(-c4ccnn4-c4ccccc4)cc23)cc1
InChIInChI=1S/C22H14ClN3O/c23-17-9-6-15(7-10-17)22-19-14-16(8-11-20(19)25-27-22)21-12-13-24-26(21)18-4-2-1-3-5-18/h1-14H
InChIKeyVKKJGSVNJYOHAG-UHFFFAOYSA-N
MW371.83 g/mol
LogP6.00
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole

3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole (PubChem CID 2765354) has the molecular formula C22H14ClN3O and a molecular weight of 371.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
PubChem CID2765354
Molecular FormulaC22H14ClN3O
Molecular Weight371.83 g/mol
Exact Mass371.08
IUPAC Name3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
SMILESClc1ccc(-c2onc3ccc(-c4ccnn4-c4ccccc4)cc23)cc1
InChIInChI=1S/C22H14ClN3O/c23-17-9-6-15(7-10-17)22-19-14-16(8-11-20(19)25-27-22)21-12-13-24-26(21)18-4-2-1-3-5-18/h1-14H
InChIKeyVKKJGSVNJYOHAG-UHFFFAOYSA-N
XLogP6.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole (CID 2765354) is 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole is Clc1ccc(-c2onc3ccc(-c4ccnn4-c4ccccc4)cc23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole?
The InChIKey is VKKJGSVNJYOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O/c23-17-9-6-15(7-10-17)22-19-14-16(8-11-20(19)25-27-22)21-12-13-24-26(21)18-4-2-1-3-5-18/h1-14H.
What are the key properties of 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole?
3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole has a molecular weight of 371.83 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole is sourced from PubChem (CID 2765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).