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

C12H12BrN3O3 — CID 23139490

IUPAC4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole
SMILESCCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3O3/c1-3-19-11-5-4-8(16(17)18)6-9(11)12-10(13)7-14-15(12)2/h4-7H,3H2,1-2H3
InChIKeyWRUYYXSVEMEIHK-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.16
Rot. Bonds4

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

4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole (PubChem CID 23139490) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole
PubChem CID23139490
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole
SMILESCCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3O3/c1-3-19-11-5-4-8(16(17)18)6-9(11)12-10(13)7-14-15(12)2/h4-7H,3H2,1-2H3
InChIKeyWRUYYXSVEMEIHK-UHFFFAOYSA-N
XLogP3.16
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.16
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-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11517971
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
4-Bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135066088
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11510309
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-3-nitro-phenyl)urea
CID 11691203
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
4-bromo-5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139441
3-(4-fluoro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine
CID 23139449
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea
CID 23139488
3-(4-bromo-2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine
CID 23139522
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea
CID 23139540

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole (CID 23139490) is 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole is CCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole?
The InChIKey is WRUYYXSVEMEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-3-19-11-5-4-8(16(17)18)6-9(11)12-10(13)7-14-15(12)2/h4-7H,3H2,1-2H3.
What are the key properties of 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole?
4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole has a molecular weight of 326.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-ethoxy-5-nitrophenyl)-1-methylpyrazole is sourced from PubChem (CID 23139490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).