2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol

C22H15N3O2 — CID 139232746

IUPAC2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol
SMILESOc1ccccc1-c1nn(-c2ccccc2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H15N3O2/c26-19-12-6-4-10-16(19)21-17(14-25(24-21)15-8-2-1-3-9-15)22-23-18-11-5-7-13-20(18)27-22/h1-14,26H
InChIKeyPOXDUEUFTGFGKT-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.05
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol

2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol (PubChem CID 139232746) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol
PubChem CID139232746
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol
SMILESOc1ccccc1-c1nn(-c2ccccc2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H15N3O2/c26-19-12-6-4-10-16(19)21-17(14-25(24-21)15-8-2-1-3-9-15)22-23-18-11-5-7-13-20(18)27-22/h1-14,26H
InChIKeyPOXDUEUFTGFGKT-UHFFFAOYSA-N
XLogP5.05
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol (CID 139232746) is 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol is Oc1ccccc1-c1nn(-c2ccccc2)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol?
The InChIKey is POXDUEUFTGFGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c26-19-12-6-4-10-16(19)21-17(14-25(24-21)15-8-2-1-3-9-15)22-23-18-11-5-7-13-20(18)27-22/h1-14,26H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol?
2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol has a molecular weight of 353.38 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol is sourced from PubChem (CID 139232746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).