3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide

C15H8F3N5O — CID 91629091

IUPAC3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)12-5-13-20-7-11(8-23(13)22-12)21-14(24)10-3-1-2-9(4-10)6-19/h1-5,7-8H,(H,21,24)
InChIKeyJZWOEEDULWFOMB-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.87
Rot. Bonds2

About 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide

3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide (PubChem CID 91629091) has the molecular formula C15H8F3N5O and a molecular weight of 331.26 g/mol. Its IUPAC name is 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
PubChem CID91629091
Molecular FormulaC15H8F3N5O
Molecular Weight331.26 g/mol
Exact Mass331.07
IUPAC Name3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)12-5-13-20-7-11(8-23(13)22-12)21-14(24)10-3-1-2-9(4-10)6-19/h1-5,7-8H,(H,21,24)
InChIKeyJZWOEEDULWFOMB-UHFFFAOYSA-N
XLogP2.87
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide (CID 91629091) is 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide is N#Cc1cccc(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1.
What is the InChIKey of 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The InChIKey is JZWOEEDULWFOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O/c16-15(17,18)12-5-13-20-7-11(8-23(13)22-12)21-14(24)10-3-1-2-9(4-10)6-19/h1-5,7-8H,(H,21,24).
What are the key properties of 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide has a molecular weight of 331.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 91629091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).