tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate

C8H12N4O4 — CID 122610139

IUPACtert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-8(2,3)16-7(13)10-6-5(12(14)15)4-9-11-6/h4H,1-3H3,(H2,9,10,11,13)
InChIKeyNEICYKCOGCKQKK-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate

tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate (PubChem CID 122610139) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate
PubChem CID122610139
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nametert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-8(2,3)16-7(13)10-6-5(12(14)15)4-9-11-6/h4H,1-3H3,(H2,9,10,11,13)
InChIKeyNEICYKCOGCKQKK-UHFFFAOYSA-N
XLogP1.66
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(4-nitro-1H-pyrazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate (CID 122610139) is tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate?
The InChIKey is NEICYKCOGCKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-8(2,3)16-7(13)10-6-5(12(14)15)4-9-11-6/h4H,1-3H3,(H2,9,10,11,13).
What are the key properties of tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate?
tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate has a molecular weight of 228.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-nitro-1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 122610139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).