tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate

C13H17N3O2S — CID 106758223

IUPACtert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCn1nccc1-c1csc(N)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-5-6-15-16(9)4/h5-7H,14H2,1-4H3
InChIKeyLELXWHLPWKZNGY-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate

tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate (PubChem CID 106758223) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate
PubChem CID106758223
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCn1nccc1-c1csc(N)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-5-6-15-16(9)4/h5-7H,14H2,1-4H3
InChIKeyLELXWHLPWKZNGY-UHFFFAOYSA-N
XLogP2.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate (CID 106758223) is tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate is Cn1nccc1-c1csc(N)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate?
The InChIKey is LELXWHLPWKZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-5-6-15-16(9)4/h5-7H,14H2,1-4H3.
What are the key properties of tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate?
tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 106758223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).