tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate

C10H13N3O3S — CID 143086314

IUPACtert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(N)nn(O)c2s1
InChIInChI=1S/C10H13N3O3S/c1-10(2,3)16-9(14)6-4-5-7(11)12-13(15)8(5)17-6/h4,15H,1-3H3,(H2,11,12)
InChIKeyOXYNJTWFYIEJPF-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate

tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 143086314) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
PubChem CID143086314
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Nametert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(N)nn(O)c2s1
InChIInChI=1S/C10H13N3O3S/c1-10(2,3)16-9(14)6-4-5-7(11)12-13(15)8(5)17-6/h4,15H,1-3H3,(H2,11,12)
InChIKeyOXYNJTWFYIEJPF-UHFFFAOYSA-N
XLogP1.87
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
CID 133061132
tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
CID 166604363
tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
tert-butyl 5-amino-1,2-oxazole-3-carboxylate
CID 102336043
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16568972
tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate
CID 116688224
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
CID 133063764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate (CID 143086314) is tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc2c(N)nn(O)c2s1.
What is the InChIKey of tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is OXYNJTWFYIEJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-10(2,3)16-9(14)6-4-5-7(11)12-13(15)8(5)17-6/h4,15H,1-3H3,(H2,11,12).
What are the key properties of tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate?
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 255.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 143086314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).