5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole

C22H13ClFN3O — CID 73053293

IUPAC5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole
SMILESFc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C22H13ClFN3O/c23-16-4-8-18(9-5-16)27-21(11-12-25-27)15-3-10-20-19(13-15)22(28-26-20)14-1-6-17(24)7-2-14/h1-13H
InChIKeyDQEPOMACZUSJLM-UHFFFAOYSA-N
MW389.82 g/mol
LogP6.14
Rot. Bonds3

About 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole

5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole (PubChem CID 73053293) has the molecular formula C22H13ClFN3O and a molecular weight of 389.82 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole
PubChem CID73053293
Molecular FormulaC22H13ClFN3O
Molecular Weight389.82 g/mol
Exact Mass389.07
IUPAC Name5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole
SMILESFc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C22H13ClFN3O/c23-16-4-8-18(9-5-16)27-21(11-12-25-27)15-3-10-20-19(13-15)22(28-26-20)14-1-6-17(24)7-2-14/h1-13H
InChIKeyDQEPOMACZUSJLM-UHFFFAOYSA-N
XLogP6.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.82
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
CID 2765354
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 73053002
3-(3-fluorophenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
CID 73053004
3-(3,4-difluorophenyl)-5-[2-(2-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
CID 90031250
5-[2-(2-fluorophenyl)pyrazol-3-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 73052847
5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
CID 58331706
1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole
CID 118244564
4-[4-[5-(3,4-difluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 174711203
2-[2-(4-chlorophenyl)pyrazol-3-yl]pyridine
CID 56956135
4-[4-[5-(4-fluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 70981081
5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
CID 18874666
5-(2,5-dichlorothiophen-3-yl)-1-(4-fluorophenyl)pyrazole
CID 1477321

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole?
The IUPAC name of 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole (CID 73053293) is 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole is Fc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole?
The InChIKey is DQEPOMACZUSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O/c23-16-4-8-18(9-5-16)27-21(11-12-25-27)15-3-10-20-19(13-15)22(28-26-20)14-1-6-17(24)7-2-14/h1-13H.
What are the key properties of 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole?
5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole has a molecular weight of 389.82 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole is sourced from PubChem (CID 73053293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).