tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate

C11H18N4O4 — CID 163333229

IUPACtert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
SMILESCC(C)n1nc(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(2)14-9(15(17)18)6-8(13-14)12-10(16)19-11(3,4)5/h6-7H,1-5H3,(H,12,13,16)
InChIKeyBOGXRKHKRZDBFH-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate

tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate (PubChem CID 163333229) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
PubChem CID163333229
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nametert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
SMILESCC(C)n1nc(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(2)14-9(15(17)18)6-8(13-14)12-10(16)19-11(3,4)5/h6-7H,1-5H3,(H,12,13,16)
InChIKeyBOGXRKHKRZDBFH-UHFFFAOYSA-N
XLogP2.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472
tert-butyl N-[1-methyl-5-[(propan-2-ylamino)methyl]pyrazol-3-yl]carbamate
CID 165457492
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 13007797
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate
CID 176912746
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate (CID 163333229) is tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate is CC(C)n1nc(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate?
The InChIKey is BOGXRKHKRZDBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(2)14-9(15(17)18)6-8(13-14)12-10(16)19-11(3,4)5/h6-7H,1-5H3,(H,12,13,16).
What are the key properties of tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate?
tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate has a molecular weight of 270.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate is sourced from PubChem (CID 163333229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).