[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C27H17Cl3FN3O3 — CID 4268978

About [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 4268978) has the molecular formula C27H17Cl3FN3O3 and a molecular weight of 556.81 g/mol. Its IUPAC name is [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• PubChem CID: 4268978
• Molecular Formula: C27H17Cl3FN3O3
• Molecular Weight: 556.81 g/mol
• Exact Mass: 555.03
• IUPAC Name: [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
• InChI: InChI=1S/C27H17Cl3FN3O3/c1-15-24(26(33-37-15)25-20(29)5-2-6-21(25)30)27(35)34-13-12-23(32-34)16-8-10-17(11-9-16)36-14-18-19(28)4-3-7-22(18)31/h2-13H,14H2,1H3
• InChIKey: HZGOLJXTYLJKBU-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.81
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The IUPAC name of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 4268978) is [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1.

What is the InChIKey of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The InChIKey is HZGOLJXTYLJKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3FN3O3/c1-15-24(26(33-37-15)25-20(29)5-2-6-21(25)30)27(35)34-13-12-23(32-34)16-8-10-17(11-9-16)36-14-18-19(28)4-3-7-22(18)31/h2-13H,14H2,1H3.

What are the key properties of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 556.81 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 4268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).