2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C10H4F6N4S — CID 2736142

IUPAC2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3
InChIKeyVCKIBRTVNGRWOF-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.36
Rot. Bonds1

About 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 2736142) has the molecular formula C10H4F6N4S and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID2736142
Molecular FormulaC10H4F6N4S
Molecular Weight326.23 g/mol
Exact Mass326.01
IUPAC Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3
InChIKeyVCKIBRTVNGRWOF-UHFFFAOYSA-N
XLogP3.36
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 2736142) is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N.
What is the InChIKey of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is VCKIBRTVNGRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3.
What are the key properties of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 326.23 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 2736142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).