3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile

C15H9F2N5O — CID 71620791

IUPAC3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile
SMILESN#Cc1cc(-c2ncc(F)c(=O)[nH]2)nn1Cc1ccccc1F
InChIInChI=1S/C15H9F2N5O/c16-11-4-2-1-3-9(11)8-22-10(6-18)5-13(21-22)14-19-7-12(17)15(23)20-14/h1-5,7H,8H2,(H,19,20,23)
InChIKeyLJURCZGJIAGGSR-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.83
Rot. Bonds3

About 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile

3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile (PubChem CID 71620791) has the molecular formula C15H9F2N5O and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile
PubChem CID71620791
Molecular FormulaC15H9F2N5O
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile
SMILESN#Cc1cc(-c2ncc(F)c(=O)[nH]2)nn1Cc1ccccc1F
InChIInChI=1S/C15H9F2N5O/c16-11-4-2-1-3-9(11)8-22-10(6-18)5-13(21-22)14-19-7-12(17)15(23)20-14/h1-5,7H,8H2,(H,19,20,23)
InChIKeyLJURCZGJIAGGSR-UHFFFAOYSA-N
XLogP1.83
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile?
The IUPAC name of 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile (CID 71620791) is 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile is N#Cc1cc(-c2ncc(F)c(=O)[nH]2)nn1Cc1ccccc1F.
What is the InChIKey of 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile?
The InChIKey is LJURCZGJIAGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N5O/c16-11-4-2-1-3-9(11)8-22-10(6-18)5-13(21-22)14-19-7-12(17)15(23)20-14/h1-5,7H,8H2,(H,19,20,23).
What are the key properties of 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile?
3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile has a molecular weight of 313.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazole-5-carbonitrile is sourced from PubChem (CID 71620791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).