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

C28H25F3N6 — CID 19586589

IUPAC4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2nn(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1
InChIInChI=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
InChIKeySQXYYJOJFZNTNC-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.65
Rot. Bonds4

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 Name4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID19586589
Molecular FormulaC28H25F3N6
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-2-[4-methyl-3,5-bis(4-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2nn(-c3nc(-c4cn(C)nc4C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1
InChIInChI=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
InChIKeySQXYYJOJFZNTNC-UHFFFAOYSA-N
XLogP6.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).