ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H14F3N5O2 — CID 122478618

IUPACethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)(F)F)n3)nc12
InChIInChI=1S/C20H14F3N5O2/c1-2-30-19(29)13-11-25-28-10-8-14(27-18(13)28)12-5-4-9-24-17(12)15-6-3-7-16(26-15)20(21,22)23/h3-11H,2H2,1H3
InChIKeyCBBYQFOUGMXCSO-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.05
Rot. Bonds4

About ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 122478618) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID122478618
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Nameethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)(F)F)n3)nc12
InChIInChI=1S/C20H14F3N5O2/c1-2-30-19(29)13-11-25-28-10-8-14(27-18(13)28)12-5-4-9-24-17(12)15-6-3-7-16(26-15)20(21,22)23/h3-11H,2H2,1H3
InChIKeyCBBYQFOUGMXCSO-UHFFFAOYSA-N
XLogP4.05
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 122478618) is ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)(F)F)n3)nc12.
What is the InChIKey of ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CBBYQFOUGMXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-2-30-19(29)13-11-25-28-10-8-14(27-18(13)28)12-5-4-9-24-17(12)15-6-3-7-16(26-15)20(21,22)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 122478618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).