tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate

C9H14N4O4 — CID 150741183

IUPACtert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(14)5-6(13(15)16)7(10)12(4)11-5/h10H2,1-4H3
InChIKeyJTWOGQNGOIOFFK-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.87
Rot. Bonds2

About tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate

tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate (PubChem CID 150741183) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate
PubChem CID150741183
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nametert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(14)5-6(13(15)16)7(10)12(4)11-5/h10H2,1-4H3
InChIKeyJTWOGQNGOIOFFK-UHFFFAOYSA-N
XLogP0.87
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate?
The IUPAC name of tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate (CID 150741183) is tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate is Cn1nc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1N.
What is the InChIKey of tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate?
The InChIKey is JTWOGQNGOIOFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2,3)17-8(14)5-6(13(15)16)7(10)12(4)11-5/h10H2,1-4H3.
What are the key properties of tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate?
tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 150741183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).