ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C28H30F2N4O5S — CID 46216248

IUPACethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(-c4ccc(F)cc4F)c(C)[nH]n3c(=O)c2C(=O)OCC)cc1
InChIInChI=1S/C28H30F2N4O5S/c1-5-14-33(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)34-26(31-25)23(17(4)32-34)21-13-10-19(29)16-22(21)30/h8-13,16,32H,5-7,14-15H2,1-4H3
InChIKeyNQROIEPDTMRXDW-UHFFFAOYSA-N
MW572.63 g/mol
LogP4.93
Rot. Bonds10

About ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46216248) has the molecular formula C28H30F2N4O5S and a molecular weight of 572.63 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46216248
Molecular FormulaC28H30F2N4O5S
Molecular Weight572.63 g/mol
Exact Mass572.19
IUPAC Nameethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(-c4ccc(F)cc4F)c(C)[nH]n3c(=O)c2C(=O)OCC)cc1
InChIInChI=1S/C28H30F2N4O5S/c1-5-14-33(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)34-26(31-25)23(17(4)32-34)21-13-10-19(29)16-22(21)30/h8-13,16,32H,5-7,14-15H2,1-4H3
InChIKeyNQROIEPDTMRXDW-UHFFFAOYSA-N
XLogP4.93
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 46216248) is ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(-c4ccc(F)cc4F)c(C)[nH]n3c(=O)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NQROIEPDTMRXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O5S/c1-5-14-33(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)34-26(31-25)23(17(4)32-34)21-13-10-19(29)16-22(21)30/h8-13,16,32H,5-7,14-15H2,1-4H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46216248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).