7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C13H7F3N6OS — CID 55727765

IUPAC7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc12
InChIInChI=1S/C13H7F3N6OS/c14-13(15,16)9-1-2-18-12(21-9)24-6-8-3-10(23)22-11(20-8)7(4-17)5-19-22/h1-3,5,19H,6H2
InChIKeyVAMYFGSXQXNEAW-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.00
Rot. Bonds3

About 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 55727765) has the molecular formula C13H7F3N6OS and a molecular weight of 352.30 g/mol. Its IUPAC name is 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID55727765
Molecular FormulaC13H7F3N6OS
Molecular Weight352.30 g/mol
Exact Mass352.04
IUPAC Name7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc12
InChIInChI=1S/C13H7F3N6OS/c14-13(15,16)9-1-2-18-12(21-9)24-6-8-3-10(23)22-11(20-8)7(4-17)5-19-22/h1-3,5,19H,6H2
InChIKeyVAMYFGSXQXNEAW-UHFFFAOYSA-N
XLogP2.00
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 55727765) is 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c[nH]n2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc12.
What is the InChIKey of 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is VAMYFGSXQXNEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6OS/c14-13(15,16)9-1-2-18-12(21-9)24-6-8-3-10(23)22-11(20-8)7(4-17)5-19-22/h1-3,5,19H,6H2.
What are the key properties of 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 352.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 55727765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).