5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole

C13H14BrN3O3 — CID 107284573

IUPAC5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Oc1cc(Br)ccc1C
InChIInChI=1S/C13H14BrN3O3/c1-4-16-13(12(17(18)19)9(3)15-16)20-11-7-10(14)6-5-8(11)2/h5-7H,4H2,1-3H3
InChIKeyCMDIUWRMYCNFJO-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.98
Rot. Bonds4

About 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole

5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 107284573) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID107284573
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Oc1cc(Br)ccc1C
InChIInChI=1S/C13H14BrN3O3/c1-4-16-13(12(17(18)19)9(3)15-16)20-11-7-10(14)6-5-8(11)2/h5-7H,4H2,1-3H3
InChIKeyCMDIUWRMYCNFJO-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine
CID 66012912
2-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028409
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
CID 79870004
2-(5-bromo-2-methylphenoxy)-3-chloro-5-nitropyridine
CID 114046469
N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
CID 66029957
4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole (CID 107284573) is 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole is CCn1nc(C)c([N+](=O)[O-])c1Oc1cc(Br)ccc1C.
What is the InChIKey of 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is CMDIUWRMYCNFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-4-16-13(12(17(18)19)9(3)15-16)20-11-7-10(14)6-5-8(11)2/h5-7H,4H2,1-3H3.
What are the key properties of 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 107284573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).