4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole

C13H12BrN3O3 — CID 66361233

IUPAC4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole
SMILESCc1ccc2c(c1)CC(Cn1cc(Br)c([N+](=O)[O-])n1)O2
InChIInChI=1S/C13H12BrN3O3/c1-8-2-3-12-9(4-8)5-10(20-12)6-16-7-11(14)13(15-16)17(18)19/h2-4,7,10H,5-6H2,1H3
InChIKeyAZDONCVISSYKGC-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.87
Rot. Bonds3

About 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole

4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole (PubChem CID 66361233) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole
PubChem CID66361233
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole
SMILESCc1ccc2c(c1)CC(Cn1cc(Br)c([N+](=O)[O-])n1)O2
InChIInChI=1S/C13H12BrN3O3/c1-8-2-3-12-9(4-8)5-10(20-12)6-16-7-11(14)13(15-16)17(18)19/h2-4,7,10H,5-6H2,1H3
InChIKeyAZDONCVISSYKGC-UHFFFAOYSA-N
XLogP2.87
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.87
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-chloro-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-3-amine
CID 66361747
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
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
CID 62299599
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098968
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazolidine-2,4-dione
CID 66391953
4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 106838215

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole (CID 66361233) is 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole is Cc1ccc2c(c1)CC(Cn1cc(Br)c([N+](=O)[O-])n1)O2.
What is the InChIKey of 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole?
The InChIKey is AZDONCVISSYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-2-3-12-9(4-8)5-10(20-12)6-16-7-11(14)13(15-16)17(18)19/h2-4,7,10H,5-6H2,1H3.
What are the key properties of 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole?
4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole has a molecular weight of 338.16 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 66361233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).