tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate

C14H15BrN4O4 — CID 176912746

IUPACtert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H15BrN4O4/c1-14(2,3)23-13(20)16-9-4-6-10(7-5-9)18-8-11(15)12(17-18)19(21)22/h4-8H,1-3H3,(H,16,20)
InChIKeyGKOXJMJCRXMMIG-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate

tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate (PubChem CID 176912746) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate
PubChem CID176912746
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Nametert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H15BrN4O4/c1-14(2,3)23-13(20)16-9-4-6-10(7-5-9)18-8-11(15)12(17-18)19(21)22/h4-8H,1-3H3,(H,16,20)
InChIKeyGKOXJMJCRXMMIG-UHFFFAOYSA-N
XLogP3.89
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.89
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate (CID 176912746) is tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2cc(Br)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate?
The InChIKey is GKOXJMJCRXMMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-14(2,3)23-13(20)16-9-4-6-10(7-5-9)18-8-11(15)12(17-18)19(21)22/h4-8H,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate?
tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate has a molecular weight of 383.20 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 176912746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).