4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole

C8H11BrN4O2 — CID 102819746

IUPAC4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1nn(C[C@H]2CCCN2)cc1Br
InChIInChI=1S/C8H11BrN4O2/c9-7-5-12(11-8(7)13(14)15)4-6-2-1-3-10-6/h5-6,10H,1-4H2/t6-/m1/s1
InChIKeyFQUWJPUBTYNXFF-ZCFIWIBFSA-N
MW275.11 g/mol
LogP1.31
Rot. Bonds3

About 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole

4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 102819746) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
PubChem CID102819746
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC Name4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1nn(C[C@H]2CCCN2)cc1Br
InChIInChI=1S/C8H11BrN4O2/c9-7-5-12(11-8(7)13(14)15)4-6-2-1-3-10-6/h5-6,10H,1-4H2/t6-/m1/s1
InChIKeyFQUWJPUBTYNXFF-ZCFIWIBFSA-N
XLogP1.31
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.31
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 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole 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

5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole
CID 116523200
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 61175870
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
CID 62299599
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
1-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]imidazolidin-2-one
CID 61192497
4-bromo-1-cyclopropyl-3-nitropyrazole
CID 170903667
1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
CID 62348752
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole (CID 102819746) is 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole is O=[N+]([O-])c1nn(C[C@H]2CCCN2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is FQUWJPUBTYNXFF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11BrN4O2/c9-7-5-12(11-8(7)13(14)15)4-6-2-1-3-10-6/h5-6,10H,1-4H2/t6-/m1/s1.
What are the key properties of 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole?
4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 275.11 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 102819746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).