1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole

C9H14BrN3O2 — CID 64996121

IUPAC1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CC(C)CBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14BrN3O2/c1-6(4-10)5-12-8(3)9(13(14)15)7(2)11-12/h6H,4-5H2,1-3H3
InChIKeyREATWROOBPZLDN-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole

1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 64996121) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID64996121
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CC(C)CBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14BrN3O2/c1-6(4-10)5-12-8(3)9(13(14)15)7(2)11-12/h6H,4-5H2,1-3H3
InChIKeyREATWROOBPZLDN-UHFFFAOYSA-N
XLogP2.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole 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

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole (CID 64996121) is 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole is Cc1nn(CC(C)CBr)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is REATWROOBPZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-6(4-10)5-12-8(3)9(13(14)15)7(2)11-12/h6H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole?
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 276.13 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 64996121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).