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

C22H18F3N3O — CID 7341291

IUPAC2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cccc(COc2ccc(-c3cc(C(F)(F)F)n4nc(C)cc4n3)cc2)c1
InChIInChI=1S/C22H18F3N3O/c1-14-4-3-5-16(10-14)13-29-18-8-6-17(7-9-18)19-12-20(22(23,24)25)28-21(26-19)11-15(2)27-28/h3-12H,13H2,1-2H3
InChIKeyIBUMUDRHLNIBBL-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.61
Rot. Bonds4

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

2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 7341291) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID7341291
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cccc(COc2ccc(-c3cc(C(F)(F)F)n4nc(C)cc4n3)cc2)c1
InChIInChI=1S/C22H18F3N3O/c1-14-4-3-5-16(10-14)13-29-18-8-6-17(7-9-18)19-12-20(22(23,24)25)28-21(26-19)11-15(2)27-28/h3-12H,13H2,1-2H3
InChIKeyIBUMUDRHLNIBBL-UHFFFAOYSA-N
XLogP5.61
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 7341291) is 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cccc(COc2ccc(-c3cc(C(F)(F)F)n4nc(C)cc4n3)cc2)c1.
What is the InChIKey of 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IBUMUDRHLNIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-14-4-3-5-16(10-14)13-29-18-8-6-17(7-9-18)19-12-20(22(23,24)25)28-21(26-19)11-15(2)27-28/h3-12H,13H2,1-2H3.
What are the key properties of 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 397.40 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7341291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).