4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine

C28H25F3N6 — CID 19586589

About 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine

4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 19586589) has the molecular formula C28H25F3N6 and a molecular weight of 502.54 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
• PubChem CID: 19586589
• Molecular Formula: C28H25F3N6
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.21
• IUPAC Name: 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
• SMILES: Cc1ccc(-c2nn(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1
• InChI: InChI=1S/C28H25F3N6/c1-16-6-10-20(11-7-16)25-18(3)26(21-12-8-17(2)9-13-21)37(35-25)27-32-23(14-24(33-27)28(29,30)31)22-15-36(5)34-19(22)4/h6-15H,1-5H3
• InChIKey: SQXYYJOJFZNTNC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?

The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (CID 19586589) is 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?

The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1ccc(-c2nn(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1.

What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?

The InChIKey is SQXYYJOJFZNTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6/c1-16-6-10-20(11-7-16)25-18(3)26(21-12-8-17(2)9-13-21)37(35-25)27-32-23(14-24(33-27)28(29,30)31)22-15-36(5)34-19(22)4/h6-15H,1-5H3.

What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?

4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 502.54 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19586589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).