4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole

C11H10BrN3O3 — CID 23139541

IUPAC4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C11H10BrN3O3/c1-14-11(9(12)6-13-14)8-5-7(15(16)17)3-4-10(8)18-2/h3-6H,1-2H3
InChIKeyXWPRNJGPSBCEKO-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.77
Rot. Bonds3

About 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole

4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole (PubChem CID 23139541) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole
PubChem CID23139541
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C11H10BrN3O3/c1-14-11(9(12)6-13-14)8-5-7(15(16)17)3-4-10(8)18-2/h3-6H,1-2H3
InChIKeyXWPRNJGPSBCEKO-UHFFFAOYSA-N
XLogP2.77
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.77
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

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-methoxy-phenyl)-urea
CID 11774776
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-dimethylamino-phenyl)-urea
CID 23139417
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
4-Bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135066088
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-fluoro-4-methoxyaniline
CID 10362153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole (CID 23139541) is 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole is COc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole?
The InChIKey is XWPRNJGPSBCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-14-11(9(12)6-13-14)8-5-7(15(16)17)3-4-10(8)18-2/h3-6H,1-2H3.
What are the key properties of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole?
4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole has a molecular weight of 312.12 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methylpyrazole is sourced from PubChem (CID 23139541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).