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

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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).