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

C10H5F6N3O2S — CID 2821855

IUPAC2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O
InChIInChI=1S/C10H5F6N3O2S/c1-22-7-5(8(20)21)6-17-3(9(11,12)13)2-4(10(14,15)16)19(6)18-7/h2H,1H3,(H,20,21)
InChIKeyLPPCOBFYVBADJL-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.19
Rot. Bonds2

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

2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 2821855) has the molecular formula C10H5F6N3O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID2821855
Molecular FormulaC10H5F6N3O2S
Molecular Weight345.22 g/mol
Exact Mass345.00
IUPAC Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O
InChIInChI=1S/C10H5F6N3O2S/c1-22-7-5(8(20)21)6-17-3(9(11,12)13)2-4(10(14,15)16)19(6)18-7/h2H,1H3,(H,20,21)
InChIKeyLPPCOBFYVBADJL-UHFFFAOYSA-N
XLogP3.19
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 2821855) is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LPPCOBFYVBADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3O2S/c1-22-7-5(8(20)21)6-17-3(9(11,12)13)2-4(10(14,15)16)19(6)18-7/h2H,1H3,(H,20,21).
What are the key properties of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 2821855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).