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

C21H16F3N3O — CID 1302362

IUPAC2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H16F3N3O/c1-14-11-20-25-18(12-19(21(22,23)24)27(20)26-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyJAUJUVXBJIFHNL-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.30
Rot. Bonds4

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

2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 1302362) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID1302362
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H16F3N3O/c1-14-11-20-25-18(12-19(21(22,23)24)27(20)26-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyJAUJUVXBJIFHNL-UHFFFAOYSA-N
XLogP5.30
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.30
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-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 1302362) is 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is JAUJUVXBJIFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-14-11-20-25-18(12-19(21(22,23)24)27(20)26-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of 2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-methyl-5-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 383.37 g/mol, XLogP of 5.30, 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-phenylmethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1302362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).