5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol

C25H22ClFN2O4 — CID 3647867

About 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol

5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol (PubChem CID 3647867) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
• PubChem CID: 3647867
• Molecular Formula: C25H22ClFN2O4
• Molecular Weight: 468.91 g/mol
• Exact Mass: 468.13
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
• SMILES: COc1ccc(-c2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)cc1OC
• InChI: InChI=1S/C25H22ClFN2O4/c1-14-24(15-7-10-22(31-2)23(11-15)32-3)25(29-28-14)17-9-8-16(12-21(17)30)33-13-18-19(26)5-4-6-20(18)27/h4-12,30H,13H2,1-3H3,(H,28,29)
• InChIKey: CGOREMWJQJPMSF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 76.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.91
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol?

The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol (CID 3647867) is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol.

What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol?

The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol is COc1ccc(-c2c(-c3ccc(OCc4c(F)cccc4Cl)cc3O)n[nH]c2C)cc1OC.

What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol?

The InChIKey is CGOREMWJQJPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c1-14-24(15-7-10-22(31-2)23(11-15)32-3)25(29-28-14)17-9-8-16(12-21(17)30)33-13-18-19(26)5-4-6-20(18)27/h4-12,30H,13H2,1-3H3,(H,28,29).

What are the key properties of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol?

5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol has a molecular weight of 468.91 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 3647867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).