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

C22H13F9N4O — CID 87312105

IUPAC3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)CF)c(C(F)(F)F)c4)nc23)ccn1
InChIInChI=1S/C22H13F9N4O/c1-11-6-12(4-5-32-11)14-9-33-35-18(22(29,30)31)8-16(34-19(14)35)13-2-3-17(36-20(24,25)10-23)15(7-13)21(26,27)28/h2-9H,10H2,1H3
InChIKeyJHBYNITWBWZXGM-UHFFFAOYSA-N
MW520.36 g/mol
LogP6.75
Rot. Bonds5

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

3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 87312105) has the molecular formula C22H13F9N4O and a molecular weight of 520.36 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID87312105
Molecular FormulaC22H13F9N4O
Molecular Weight520.36 g/mol
Exact Mass520.09
IUPAC Name3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)CF)c(C(F)(F)F)c4)nc23)ccn1
InChIInChI=1S/C22H13F9N4O/c1-11-6-12(4-5-32-11)14-9-33-35-18(22(29,30)31)8-16(34-19(14)35)13-2-3-17(36-20(24,25)10-23)15(7-13)21(26,27)28/h2-9H,10H2,1H3
InChIKeyJHBYNITWBWZXGM-UHFFFAOYSA-N
XLogP6.75
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.36
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 87312105) is 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)CF)c(C(F)(F)F)c4)nc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is JHBYNITWBWZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F9N4O/c1-11-6-12(4-5-32-11)14-9-33-35-18(22(29,30)31)8-16(34-19(14)35)13-2-3-17(36-20(24,25)10-23)15(7-13)21(26,27)28/h2-9H,10H2,1H3.
What are the key properties of 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 520.36 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 87312105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).