2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone

C12H10BrN3O3 — CID 721619

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)c1ccccc1
InChIInChI=1S/C12H10BrN3O3/c1-8-11(13)12(16(18)19)14-15(8)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyWZONOLANZOKWEL-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone (PubChem CID 721619) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone
PubChem CID721619
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)c1ccccc1
InChIInChI=1S/C12H10BrN3O3/c1-8-11(13)12(16(18)19)14-15(8)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyWZONOLANZOKWEL-UHFFFAOYSA-N
XLogP2.75
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone (CID 721619) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)c1ccccc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone?
The InChIKey is WZONOLANZOKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-8-11(13)12(16(18)19)14-15(8)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone has a molecular weight of 324.13 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 721619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).