ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C18H16F3N3O2 — CID 118986537

IUPACethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H16F3N3O2/c1-3-26-14(25)9-13-10-22-17-15(12-7-5-4-6-8-12)16(18(19,20)21)23-24(17)11(13)2/h4-8,10H,3,9H2,1-2H3
InChIKeyJYFVRYOWTFIPIX-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 118986537) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID118986537
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Nameethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H16F3N3O2/c1-3-26-14(25)9-13-10-22-17-15(12-7-5-4-6-8-12)16(18(19,20)21)23-24(17)11(13)2/h4-8,10H,3,9H2,1-2H3
InChIKeyJYFVRYOWTFIPIX-UHFFFAOYSA-N
XLogP3.83
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 118986537) is ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C.
What is the InChIKey of ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is JYFVRYOWTFIPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-3-26-14(25)9-13-10-22-17-15(12-7-5-4-6-8-12)16(18(19,20)21)23-24(17)11(13)2/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 363.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 118986537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).