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

C15H12F3N3O2S — CID 1097839

IUPACpropan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H12F3N3O2S/c1-8(2)23-14(22)10-7-13-19-9(11-4-3-5-24-11)6-12(15(16,17)18)21(13)20-10/h3-8H,1-2H3
InChIKeyLDUAJWOTOISIBG-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.04
Rot. Bonds3

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

propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1097839) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1097839
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Namepropan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H12F3N3O2S/c1-8(2)23-14(22)10-7-13-19-9(11-4-3-5-24-11)6-12(15(16,17)18)21(13)20-10/h3-8H,1-2H3
InChIKeyLDUAJWOTOISIBG-UHFFFAOYSA-N
XLogP4.04
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 749120
5-(Thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 755339
Methyl 5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 742282
Ethyl 5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 771934
3-Bromo-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1101974
7-(Thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 6485368
Propan-2-yl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 742281
methyl 1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-3-carboxylate
CID 22427682
Isopropyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2884335
5-Methyl-2-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 19582974
Ethyl 3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1068645
Methyl 3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1068658

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 1097839) is propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CC(C)OC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is LDUAJWOTOISIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-8(2)23-14(22)10-7-13-19-9(11-4-3-5-24-11)6-12(15(16,17)18)21(13)20-10/h3-8H,1-2H3.
What are the key properties of propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1097839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).