ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H17FN4O4S — CID 174236384

IUPACethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(=O)(=O)N(C)C)cc2F)nn2cccnc12
InChIInChI=1S/C17H17FN4O4S/c1-4-26-17(23)14-15(20-22-9-5-8-19-16(14)22)12-7-6-11(10-13(12)18)27(24,25)21(2)3/h5-10H,4H2,1-3H3
InChIKeyLRSOBIXBLMHZGA-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 174236384) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID174236384
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Nameethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(=O)(=O)N(C)C)cc2F)nn2cccnc12
InChIInChI=1S/C17H17FN4O4S/c1-4-26-17(23)14-15(20-22-9-5-8-19-16(14)22)12-7-6-11(10-13(12)18)27(24,25)21(2)3/h5-10H,4H2,1-3H3
InChIKeyLRSOBIXBLMHZGA-UHFFFAOYSA-N
XLogP1.96
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66850701
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
ethyl 2-(methanesulfonamido)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 150498169
ethyl 2-(6-propan-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 165166467
ethyl 2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 168899835
ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034261
N-(4-ethoxy-3-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87030954
ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 21062877
ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
CID 171682355
2-[3-[2-(difluoromethoxy)-5-(1-hydroxypropan-2-ylsulfonyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175710239
ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 176831869
pyridin-2-ylmethyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86846448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 174236384) is ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(-c2ccc(S(=O)(=O)N(C)C)cc2F)nn2cccnc12.
What is the InChIKey of ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LRSOBIXBLMHZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-4-26-17(23)14-15(20-22-9-5-8-19-16(14)22)12-7-6-11(10-13(12)18)27(24,25)21(2)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 174236384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).