1-(bromomethyl)-3-nitropyrazole

C4H4BrN3O2 — CID 58266069

IUPAC1-(bromomethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CBr)n1
InChIInChI=1S/C4H4BrN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
InChIKeyWCSGTBXXLGRFLQ-UHFFFAOYSA-N
MW206.00 g/mol
LogP1.14
Rot. Bonds2

About 1-(bromomethyl)-3-nitropyrazole

1-(bromomethyl)-3-nitropyrazole (PubChem CID 58266069) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 1-(bromomethyl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(bromomethyl)-3-nitropyrazole
PubChem CID58266069
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name1-(bromomethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CBr)n1
InChIInChI=1S/C4H4BrN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
InChIKeyWCSGTBXXLGRFLQ-UHFFFAOYSA-N
XLogP1.14
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.00
LogP ≤ 51.14
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'}

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Related Compounds

1-[(3-nitropyrazol-1-yl)methyl]cyclopropan-1-ol
CID 67189200
1-heptyl-3-nitropyrazole
CID 50999822
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
1-(2-ethoxyethyl)-3-nitropyrazole
CID 50999538
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
CID 64581886
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862
2-(3-nitropyrazol-1-yl)ethanimidamide
CID 75480582
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-nitropyrazole?
The IUPAC name of 1-(bromomethyl)-3-nitropyrazole (CID 58266069) is 1-(bromomethyl)-3-nitropyrazole.
What is the SMILES notation for 1-(bromomethyl)-3-nitropyrazole?
The canonical SMILES for 1-(bromomethyl)-3-nitropyrazole is O=[N+]([O-])c1ccn(CBr)n1.
What is the InChIKey of 1-(bromomethyl)-3-nitropyrazole?
The InChIKey is WCSGTBXXLGRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2.
What are the key properties of 1-(bromomethyl)-3-nitropyrazole?
1-(bromomethyl)-3-nitropyrazole has a molecular weight of 206.00 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-nitropyrazole is sourced from PubChem (CID 58266069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).