methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate

C11H15N5O2S — CID 107346288

IUPACmethyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2nc(C(C)(C)C)ns2)cc1N
InChIInChI=1S/C11H15N5O2S/c1-11(2,3)9-13-10(19-15-9)16-5-6(12)7(14-16)8(17)18-4/h5H,12H2,1-4H3
InChIKeyIHBNENZPNMSNFN-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.39
Rot. Bonds2

About methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate

methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate (PubChem CID 107346288) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate
PubChem CID107346288
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2nc(C(C)(C)C)ns2)cc1N
InChIInChI=1S/C11H15N5O2S/c1-11(2,3)9-13-10(19-15-9)16-5-6(12)7(14-16)8(17)18-4/h5H,12H2,1-4H3
InChIKeyIHBNENZPNMSNFN-UHFFFAOYSA-N
XLogP1.39
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate (CID 107346288) is methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2nc(C(C)(C)C)ns2)cc1N.
What is the InChIKey of methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate?
The InChIKey is IHBNENZPNMSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-11(2,3)9-13-10(19-15-9)16-5-6(12)7(14-16)8(17)18-4/h5H,12H2,1-4H3.
What are the key properties of methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate?
methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 107346288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).