methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C13H7ClF3N3O2S — CID 1068658

IUPACmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C13H7ClF3N3O2S/c1-22-12(21)10-9(14)11-18-6(7-3-2-4-23-7)5-8(13(15,16)17)20(11)19-10/h2-5H,1H3
InChIKeyWWIHQKMIAPDDCG-UHFFFAOYSA-N
MW361.73 g/mol
LogP3.92
Rot. Bonds2

About methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1068658) has the molecular formula C13H7ClF3N3O2S and a molecular weight of 361.73 g/mol. Its IUPAC name is methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1068658
Molecular FormulaC13H7ClF3N3O2S
Molecular Weight361.73 g/mol
Exact Mass360.99
IUPAC Namemethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C13H7ClF3N3O2S/c1-22-12(21)10-9(14)11-18-6(7-3-2-4-23-7)5-8(13(15,16)17)20(11)19-10/h2-5H,1H3
InChIKeyWWIHQKMIAPDDCG-UHFFFAOYSA-N
XLogP3.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 1068658) is methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl.
What is the InChIKey of methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WWIHQKMIAPDDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O2S/c1-22-12(21)10-9(14)11-18-6(7-3-2-4-23-7)5-8(13(15,16)17)20(11)19-10/h2-5H,1H3.
What are the key properties of methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 361.73 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1068658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).