ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H17F3N4O4S — CID 24969483

IUPACethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C22H17F3N4O4S/c1-2-33-21(30)18-13-27-29-19(9-10-26-20(18)29)14-5-3-7-16(11-14)28-34(31,32)17-8-4-6-15(12-17)22(23,24)25/h3-13,28H,2H2,1H3
InChIKeyPQILKXYJEJVKTN-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.39
Rot. Bonds6

About ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969483) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969483
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Nameethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C22H17F3N4O4S/c1-2-33-21(30)18-13-27-29-19(9-10-26-20(18)29)14-5-3-7-16(11-14)28-34(31,32)17-8-4-6-15(12-17)22(23,24)25/h3-13,28H,2H2,1H3
InChIKeyPQILKXYJEJVKTN-UHFFFAOYSA-N
XLogP4.39
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19563727
ethyl 7-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19279789
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969220
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
CID 168568057
ethyl 7-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19474427
ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19480841
ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 169354842
ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19554027

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969483) is ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PQILKXYJEJVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-2-33-21(30)18-13-27-29-19(9-10-26-20(18)29)14-5-3-7-16(11-14)28-34(31,32)17-8-4-6-15(12-17)22(23,24)25/h3-13,28H,2H2,1H3.
What are the key properties of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 490.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).