3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

C10H8F3N5O — CID 135415516

IUPAC3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C10H8F3N5O/c1-5-6-7(18(17-5)4-2-3-14)15-9(10(11,12)13)16-8(6)19/h2,4H2,1H3,(H,15,16,19)
InChIKeyMLKCQTXBHVVYMV-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.36
Rot. Bonds2

About 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 135415516) has the molecular formula C10H8F3N5O and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID135415516
Molecular FormulaC10H8F3N5O
Molecular Weight271.20 g/mol
Exact Mass271.07
IUPAC Name3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C10H8F3N5O/c1-5-6-7(18(17-5)4-2-3-14)15-9(10(11,12)13)16-8(6)19/h2,4H2,1H3,(H,15,16,19)
InChIKeyMLKCQTXBHVVYMV-UHFFFAOYSA-N
XLogP1.36
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (CID 135415516) is 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is Cc1nn(CCC#N)c2nc(C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is MLKCQTXBHVVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O/c1-5-6-7(18(17-5)4-2-3-14)15-9(10(11,12)13)16-8(6)19/h2,4H2,1H3,(H,15,16,19).
What are the key properties of 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 271.20 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 135415516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).