2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C11H3F6N5 — CID 2773939

IUPAC2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#CCc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2
InChIKeyLHFMDQKRTYVJPL-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.70
Rot. Bonds1

About 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 2773939) has the molecular formula C11H3F6N5 and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID2773939
Molecular FormulaC11H3F6N5
Molecular Weight319.17 g/mol
Exact Mass319.03
IUPAC Name2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#CCc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2
InChIKeyLHFMDQKRTYVJPL-UHFFFAOYSA-N
XLogP2.70
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 2773939) is 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#CCc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N.
What is the InChIKey of 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is LHFMDQKRTYVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2.
What are the key properties of 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 319.17 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 2773939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).