5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H8F2N4OS — CID 24952761

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12
InChIInChI=1S/C14H8F2N4OS/c15-10-2-1-3-11(13(10)16)22-7-9-4-12(21)20-14(19-9)8(5-17)6-18-20/h1-4,6,18H,7H2
InChIKeyILCODBDRULRVOI-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.46
Rot. Bonds3

About 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 24952761) has the molecular formula C14H8F2N4OS and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID24952761
Molecular FormulaC14H8F2N4OS
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12
InChIInChI=1S/C14H8F2N4OS/c15-10-2-1-3-11(13(10)16)22-7-9-4-12(21)20-14(19-9)8(5-17)6-18-20/h1-4,6,18H,7H2
InChIKeyILCODBDRULRVOI-UHFFFAOYSA-N
XLogP2.46
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 24952761) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ILCODBDRULRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4OS/c15-10-2-1-3-11(13(10)16)22-7-9-4-12(21)20-14(19-9)8(5-17)6-18-20/h1-4,6,18H,7H2.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 318.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 24952761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).