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

C10H4F6N3O2S- — CID 6976629

IUPAC2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
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)/p-1
InChIKeyLPPCOBFYVBADJL-UHFFFAOYSA-M
MW344.22 g/mol
LogP1.85
Rot. Bonds2

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

2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 6976629) has the molecular formula C10H4F6N3O2S- and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID6976629
Molecular FormulaC10H4F6N3O2S-
Molecular Weight344.22 g/mol
Exact Mass343.99
IUPAC Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
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)/p-1
InChIKeyLPPCOBFYVBADJL-UHFFFAOYSA-M
XLogP1.85
TPSA70.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-carboxylate?
The IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 6976629) is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate 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-carboxylate?
The InChIKey is LPPCOBFYVBADJL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 6976629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).