4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole

C13H14BrN3O3 — CID 81166036

IUPAC4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1cc(Cn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O3/c1-8-13(14)9(2)16(15-8)7-10-4-11(17(18)19)6-12(5-10)20-3/h4-6H,7H2,1-3H3
InChIKeyGBNNZIUDMJDJCZ-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole

4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 81166036) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID81166036
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1cc(Cn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O3/c1-8-13(14)9(2)16(15-8)7-10-4-11(17(18)19)6-12(5-10)20-3/h4-6H,7H2,1-3H3
InChIKeyGBNNZIUDMJDJCZ-UHFFFAOYSA-N
XLogP3.23
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.23
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

[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 81151849
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19454747
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328276
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525552
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one
CID 81166563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole (CID 81166036) is 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole is COc1cc(Cn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is GBNNZIUDMJDJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8-13(14)9(2)16(15-8)7-10-4-11(17(18)19)6-12(5-10)20-3/h4-6H,7H2,1-3H3.
What are the key properties of 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole?
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 81166036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).