4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C22H19ClF4N4OS — CID 154636152

About 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636152) has the molecular formula C22H19ClF4N4OS and a molecular weight of 498.93 g/mol. Its IUPAC name is 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 154636152
• Molecular Formula: C22H19ClF4N4OS
• Molecular Weight: 498.93 g/mol
• Exact Mass: 498.09
• IUPAC Name: 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
• InChI: InChI=1S/C22H19ClF4N4OS/c1-21(2,32)6-8-31-19(22(25,26)27)13(11-30-31)18-17(20-28-7-9-33-20)12(10-29-18)16-14(23)4-3-5-15(16)24/h3-5,7,9-11,29,32H,6,8H2,1-2H3
• InChIKey: RCZTZUNRNYGOPN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 66.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636152) is 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is RCZTZUNRNYGOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4OS/c1-21(2,32)6-8-31-19(22(25,26)27)13(11-30-31)18-17(20-28-7-9-33-20)12(10-29-18)16-14(23)4-3-5-15(16)24/h3-5,7,9-11,29,32H,6,8H2,1-2H3.

What are the key properties of 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 498.93 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).