5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole

C14H16BrN3O3 — CID 83136031

IUPAC5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1cc(Oc2c([N+](=O)[O-])c(C)nn2C(C)C)ccc1Br
InChIInChI=1S/C14H16BrN3O3/c1-8(2)17-14(13(18(19)20)10(4)16-17)21-11-5-6-12(15)9(3)7-11/h5-8H,1-4H3
InChIKeyMAGGVKQMJBNPFH-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.54
Rot. Bonds4

About 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole

5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole (PubChem CID 83136031) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole
PubChem CID83136031
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1cc(Oc2c([N+](=O)[O-])c(C)nn2C(C)C)ccc1Br
InChIInChI=1S/C14H16BrN3O3/c1-8(2)17-14(13(18(19)20)10(4)16-17)21-11-5-6-12(15)9(3)7-11/h5-8H,1-4H3
InChIKeyMAGGVKQMJBNPFH-UHFFFAOYSA-N
XLogP4.54
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.54
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-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline
CID 66028535
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
CID 167774102
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
5-(5-bromo-2-methylphenoxy)-1-ethyl-3-methyl-4-nitropyrazole
CID 107284573

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole (CID 83136031) is 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole is Cc1cc(Oc2c([N+](=O)[O-])c(C)nn2C(C)C)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is MAGGVKQMJBNPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-8(2)17-14(13(18(19)20)10(4)16-17)21-11-5-6-12(15)9(3)7-11/h5-8H,1-4H3.
What are the key properties of 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 354.20 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 83136031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).