5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C21H15ClF3N3O — CID 15991347

IUPAC5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15ClF3N3O/c1-13-10-20-26-18(11-19(21(23,24)25)28(20)27-13)14-6-8-16(9-7-14)29-12-15-4-2-3-5-17(15)22/h2-11H,12H2,1H3
InChIKeyYYLYRLBQTRMGQZ-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.96
Rot. Bonds4

About 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15991347) has the molecular formula C21H15ClF3N3O and a molecular weight of 417.82 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID15991347
Molecular FormulaC21H15ClF3N3O
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15ClF3N3O/c1-13-10-20-26-18(11-19(21(23,24)25)28(20)27-13)14-6-8-16(9-7-14)29-12-15-4-2-3-5-17(15)22/h2-11H,12H2,1H3
InChIKeyYYLYRLBQTRMGQZ-UHFFFAOYSA-N
XLogP5.96
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.82
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 15991347) is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is YYLYRLBQTRMGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O/c1-13-10-20-26-18(11-19(21(23,24)25)28(20)27-13)14-6-8-16(9-7-14)29-12-15-4-2-3-5-17(15)22/h2-11H,12H2,1H3.
What are the key properties of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 417.82 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15991347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).