4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole

C10H12BrN5O2 — CID 103555119

IUPAC4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2c([N+](=O)[O-])nc(C)n2C)c(C)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-5-8(11)6(2)15(13-5)10-9(16(17)18)12-7(3)14(10)4/h1-4H3
InChIKeyLILGTRIBOAJTPC-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.20
Rot. Bonds2

About 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole

4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole (PubChem CID 103555119) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole
PubChem CID103555119
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2c([N+](=O)[O-])nc(C)n2C)c(C)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-5-8(11)6(2)15(13-5)10-9(16(17)18)12-7(3)14(10)4/h1-4H3
InChIKeyLILGTRIBOAJTPC-UHFFFAOYSA-N
XLogP2.20
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole (CID 103555119) is 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole is Cc1nn(-c2c([N+](=O)[O-])nc(C)n2C)c(C)c1Br.
What is the InChIKey of 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole?
The InChIKey is LILGTRIBOAJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-5-8(11)6(2)15(13-5)10-9(16(17)18)12-7(3)14(10)4/h1-4H3.
What are the key properties of 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole?
4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole has a molecular weight of 314.14 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3,5-dimethylpyrazole is sourced from PubChem (CID 103555119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).