ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

C18H17FN4O3S — CID 59001537

IUPACethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCC3)sc12
InChIInChI=1S/C18H17FN4O3S/c1-2-26-17(25)13-14-15(23(22-13)12-8-6-11(19)7-9-12)20-18(27-14)21-16(24)10-4-3-5-10/h6-10H,2-5H2,1H3,(H,20,21,24)
InChIKeyJENXHUAHYNZTFI-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.54
Rot. Bonds5

About ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 59001537) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID59001537
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Nameethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCC3)sc12
InChIInChI=1S/C18H17FN4O3S/c1-2-26-17(25)13-14-15(23(22-13)12-8-6-11(19)7-9-12)20-18(27-14)21-16(24)10-4-3-5-10/h6-10H,2-5H2,1H3,(H,20,21,24)
InChIKeyJENXHUAHYNZTFI-UHFFFAOYSA-N
XLogP3.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 59001537) is ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCC3)sc12.
What is the InChIKey of ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is JENXHUAHYNZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-2-26-17(25)13-14-15(23(22-13)12-8-6-11(19)7-9-12)20-18(27-14)21-16(24)10-4-3-5-10/h6-10H,2-5H2,1H3,(H,20,21,24).
What are the key properties of ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclobutanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 59001537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).