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

C19H17F3N4O3S — CID 59001546

IUPACethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(=O)C3CCC3)sc12
InChIInChI=1S/C19H17F3N4O3S/c1-2-29-17(28)13-14-15(23-18(30-14)24-16(27)10-4-3-5-10)26(25-13)12-8-6-11(7-9-12)19(20,21)22/h6-10H,2-5H2,1H3,(H,23,24,27)
InChIKeyFHHDMTUMWAHWNG-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.42
Rot. Bonds5

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

ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 59001546) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID59001546
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Nameethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(=O)C3CCC3)sc12
InChIInChI=1S/C19H17F3N4O3S/c1-2-29-17(28)13-14-15(23-18(30-14)24-16(27)10-4-3-5-10)26(25-13)12-8-6-11(7-9-12)19(20,21)22/h6-10H,2-5H2,1H3,(H,23,24,27)
InChIKeyFHHDMTUMWAHWNG-UHFFFAOYSA-N
XLogP4.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.42
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-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 59001546) is ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c2nc(NC(=O)C3CCC3)sc12.
What is the InChIKey of ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is FHHDMTUMWAHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-2-29-17(28)13-14-15(23-18(30-14)24-16(27)10-4-3-5-10)26(25-13)12-8-6-11(7-9-12)19(20,21)22/h6-10H,2-5H2,1H3,(H,23,24,27).
What are the key properties of ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-(cyclobutanecarbonylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 438.43 g/mol, XLogP of 4.42, 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-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 59001546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).