ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H25FN4O2S — CID 118256656

IUPACethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3SC(C)(C)C)nc12
InChIInChI=1S/C21H25FN4O2S/c1-6-28-20(27)16-12-23-26-10-9-18(24-19(16)26)25(5)13-14-11-15(22)7-8-17(14)29-21(2,3)4/h7-12H,6,13H2,1-5H3
InChIKeyGGHOLKUSOIPBIT-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.57
Rot. Bonds6

About ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118256656) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118256656
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Nameethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3SC(C)(C)C)nc12
InChIInChI=1S/C21H25FN4O2S/c1-6-28-20(27)16-12-23-26-10-9-18(24-19(16)26)25(5)13-14-11-15(22)7-8-17(14)29-21(2,3)4/h7-12H,6,13H2,1-5H3
InChIKeyGGHOLKUSOIPBIT-UHFFFAOYSA-N
XLogP4.57
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-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 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118256656) is ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3SC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GGHOLKUSOIPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-6-28-20(27)16-12-23-26-10-9-18(24-19(16)26)25(5)13-14-11-15(22)7-8-17(14)29-21(2,3)4/h7-12H,6,13H2,1-5H3.
What are the key properties of ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118256656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).