3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine

C8H13BrN4O2 — CID 22918636

IUPAC3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine
SMILESCn1nc(Br)c([N+](=O)[O-])c1NC(C)(C)C
InChIInChI=1S/C8H13BrN4O2/c1-8(2,3)10-7-5(13(14)15)6(9)11-12(7)4/h10H,1-4H3
InChIKeyUEARJJGBKJZGLS-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.30
Rot. Bonds2

About 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine

3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 22918636) has the molecular formula C8H13BrN4O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID22918636
Molecular FormulaC8H13BrN4O2
Molecular Weight277.12 g/mol
Exact Mass276.02
IUPAC Name3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine
SMILESCn1nc(Br)c([N+](=O)[O-])c1NC(C)(C)C
InChIInChI=1S/C8H13BrN4O2/c1-8(2,3)10-7-5(13(14)15)6(9)11-12(7)4/h10H,1-4H3
InChIKeyUEARJJGBKJZGLS-UHFFFAOYSA-N
XLogP2.30
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'}

Analyze 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-1-methyl-5-methylamino-4-nitropyrazole
CID 22918640
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
CID 23158443
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
CID 23158447
2-[4-(3-Bromo-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]acetamide
CID 57960379
3-Bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
CID 58980433

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine (CID 22918636) is 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine is Cn1nc(Br)c([N+](=O)[O-])c1NC(C)(C)C.
What is the InChIKey of 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is UEARJJGBKJZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2/c1-8(2,3)10-7-5(13(14)15)6(9)11-12(7)4/h10H,1-4H3.
What are the key properties of 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine?
3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 277.12 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 22918636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).