ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

C17H15F3N4O2S — CID 149190766

IUPACethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESC=C(C)Nc1nc2c(s1)c(C(=O)OCC)nn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-4-26-15(25)12-13-14(22-16(27-13)21-9(2)3)24(23-12)11-7-5-10(6-8-11)17(18,19)20/h5-8H,2,4H2,1,3H3,(H,21,22)
InChIKeyXCTVTRUOVBBCBC-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.62
Rot. Bonds5

About ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 149190766) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID149190766
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Nameethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESC=C(C)Nc1nc2c(s1)c(C(=O)OCC)nn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-4-26-15(25)12-13-14(22-16(27-13)21-9(2)3)24(23-12)11-7-5-10(6-8-11)17(18,19)20/h5-8H,2,4H2,1,3H3,(H,21,22)
InChIKeyXCTVTRUOVBBCBC-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 149190766) is ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is C=C(C)Nc1nc2c(s1)c(C(=O)OCC)nn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is XCTVTRUOVBBCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-4-26-15(25)12-13-14(22-16(27-13)21-9(2)3)24(23-12)11-7-5-10(6-8-11)17(18,19)20/h5-8H,2,4H2,1,3H3,(H,21,22).
What are the key properties of ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(prop-1-en-2-ylamino)-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 149190766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).