ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H20ClF3N4O4S — CID 151127201

IUPACethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N(C)S(C)(=O)=O)nn2c(-c3ccc(C(F)(F)F)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H20ClF3N4O4S/c1-4-36-23(33)20-21-29-18(16-7-5-6-8-17(16)25)13-19(14-9-11-15(12-10-14)24(26,27)28)32(21)30-22(20)31(2)37(3,34)35/h5-13H,4H2,1-3H3
InChIKeyMTLLNTYIFZSBOY-UHFFFAOYSA-N
MW552.96 g/mol
LogP5.31
Rot. Bonds6

About ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 151127201) has the molecular formula C24H20ClF3N4O4S and a molecular weight of 552.96 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID151127201
Molecular FormulaC24H20ClF3N4O4S
Molecular Weight552.96 g/mol
Exact Mass552.08
IUPAC Nameethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N(C)S(C)(=O)=O)nn2c(-c3ccc(C(F)(F)F)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H20ClF3N4O4S/c1-4-36-23(33)20-21-29-18(16-7-5-6-8-17(16)25)13-19(14-9-11-15(12-10-14)24(26,27)28)32(21)30-22(20)31(2)37(3,34)35/h5-13H,4H2,1-3H3
InChIKeyMTLLNTYIFZSBOY-UHFFFAOYSA-N
XLogP5.31
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67272832
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531
ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate
CID 132917739
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
ethyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-2,4-dimethylquinoline-3-carboxylate
CID 154264775
2-(2-chlorophenyl)-N-methyl-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 150529982
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
N,1,3-trimethyl-6-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55502784
ethyl 4-methyl-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2309201
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 151127201) is ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N(C)S(C)(=O)=O)nn2c(-c3ccc(C(F)(F)F)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MTLLNTYIFZSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4S/c1-4-36-23(33)20-21-29-18(16-7-5-6-8-17(16)25)13-19(14-9-11-15(12-10-14)24(26,27)28)32(21)30-22(20)31(2)37(3,34)35/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 552.96 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 151127201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).