3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C26H16Cl2F3N3O — CID 66522142

IUPAC3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)nc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C26H16Cl2F3N3O/c27-19-9-5-16(6-10-19)21-14-32-34-24(26(29,30)31)13-23(33-25(21)34)17-7-11-20(12-8-17)35-15-18-3-1-2-4-22(18)28/h1-14H,15H2
InChIKeyFCIOSWJVHMZXOF-UHFFFAOYSA-N
MW514.33 g/mol
LogP7.97
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 66522142) has the molecular formula C26H16Cl2F3N3O and a molecular weight of 514.33 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID66522142
Molecular FormulaC26H16Cl2F3N3O
Molecular Weight514.33 g/mol
Exact Mass513.06
IUPAC Name3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)nc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C26H16Cl2F3N3O/c27-19-9-5-16(6-10-19)21-14-32-34-24(26(29,30)31)13-23(33-25(21)34)17-7-11-20(12-8-17)35-15-18-3-1-2-4-22(18)28/h1-14H,15H2
InChIKeyFCIOSWJVHMZXOF-UHFFFAOYSA-N
XLogP7.97
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 66522142) is 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)nc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is FCIOSWJVHMZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F3N3O/c27-19-9-5-16(6-10-19)21-14-32-34-24(26(29,30)31)13-23(33-25(21)34)17-7-11-20(12-8-17)35-15-18-3-1-2-4-22(18)28/h1-14H,15H2.
What are the key properties of 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 514.33 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66522142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).