6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one

C13H7F8N5O — CID 175759372

IUPAC6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one
SMILESO=c1c(-c2cnn(CC(F)(F)C(F)(F)F)c2)c(C(F)(F)F)[nH]c2nccn12
InChIInChI=1S/C13H7F8N5O/c14-11(15,13(19,20)21)5-25-4-6(3-23-25)7-8(12(16,17)18)24-10-22-1-2-26(10)9(7)27/h1-4H,5H2,(H,22,24)
InChIKeyGTHCBHBXKQJEAI-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.10
Rot. Bonds3

About 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one

6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 175759372) has the molecular formula C13H7F8N5O and a molecular weight of 401.22 g/mol. Its IUPAC name is 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID175759372
Molecular FormulaC13H7F8N5O
Molecular Weight401.22 g/mol
Exact Mass401.05
IUPAC Name6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one
SMILESO=c1c(-c2cnn(CC(F)(F)C(F)(F)F)c2)c(C(F)(F)F)[nH]c2nccn12
InChIInChI=1S/C13H7F8N5O/c14-11(15,13(19,20)21)5-25-4-6(3-23-25)7-8(12(16,17)18)24-10-22-1-2-26(10)9(7)27/h1-4H,5H2,(H,22,24)
InChIKeyGTHCBHBXKQJEAI-UHFFFAOYSA-N
XLogP3.10
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one (CID 175759372) is 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one is O=c1c(-c2cnn(CC(F)(F)C(F)(F)F)c2)c(C(F)(F)F)[nH]c2nccn12.
What is the InChIKey of 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is GTHCBHBXKQJEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F8N5O/c14-11(15,13(19,20)21)5-25-4-6(3-23-25)7-8(12(16,17)18)24-10-22-1-2-26(10)9(7)27/h1-4H,5H2,(H,22,24).
What are the key properties of 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 401.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-7-(trifluoromethyl)-8H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 175759372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).