5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole

C13H14BrN3O3 — CID 66014291

IUPAC5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
SMILESCCCc1nn(C)c(Oc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-3-6-10-12(17(18)19)13(16(2)15-10)20-11-8-5-4-7-9(11)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeySHSPWTMFLZNHLL-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.84
Rot. Bonds5

About 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole

5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole (PubChem CID 66014291) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole.

Molecular Properties

Compound Name5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
PubChem CID66014291
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
SMILESCCCc1nn(C)c(Oc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-3-6-10-12(17(18)19)13(16(2)15-10)20-11-8-5-4-7-9(11)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeySHSPWTMFLZNHLL-UHFFFAOYSA-N
XLogP3.84
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.84
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'}

Analyze 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
CID 66016157
3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole
CID 66016742
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018256
3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol
CID 107680440
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
2-(4-amino-1-methyl-3-propylpyrazol-5-yl)oxybenzamide
CID 66017755
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine
CID 66017346
N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine
CID 66020059
[2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]cyclopentyl]methanamine
CID 66019673
1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
CID 79106780
2-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028409
[2-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclohexyl]methanamine
CID 66019671

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole?
The IUPAC name of 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole (CID 66014291) is 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole.
What is the SMILES notation for 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole?
The canonical SMILES for 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole is CCCc1nn(C)c(Oc2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole?
The InChIKey is SHSPWTMFLZNHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-3-6-10-12(17(18)19)13(16(2)15-10)20-11-8-5-4-7-9(11)14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole?
5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole is sourced from PubChem (CID 66014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).