methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate

C18H21N5O3S — CID 170787726

IUPACmethyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)C1
InChIInChI=1S/C18H21N5O3S/c1-10-6-11(2)15(13(24)7-10)23-9-14-16(21-23)20-17(27-14)19-12-4-5-22(8-12)18(25)26-3/h6-7,9,12,24H,4-5,8H2,1-3H3,(H,19,20,21)
InChIKeyAQTNUIBFFPTYHD-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.06
Rot. Bonds3

About methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate

methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 170787726) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID170787726
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Namemethyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)C1
InChIInChI=1S/C18H21N5O3S/c1-10-6-11(2)15(13(24)7-10)23-9-14-16(21-23)20-17(27-14)19-12-4-5-22(8-12)18(25)26-3/h6-7,9,12,24H,4-5,8H2,1-3H3,(H,19,20,21)
InChIKeyAQTNUIBFFPTYHD-UHFFFAOYSA-N
XLogP3.06
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate (CID 170787726) is methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)C1.
What is the InChIKey of methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AQTNUIBFFPTYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-10-6-11(2)15(13(24)7-10)23-9-14-16(21-23)20-17(27-14)19-12-4-5-22(8-12)18(25)26-3/h6-7,9,12,24H,4-5,8H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate?
methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170787726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).