1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one

C10H14BrN3O3 — CID 102020444

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one
SMILESCc1nn(C(=O)CC(C)C[N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-6(5-13(16)17)4-9(15)14-8(3)10(11)7(2)12-14/h6H,4-5H2,1-3H3
InChIKeyUZXASQRBPRHIES-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one (PubChem CID 102020444) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one
PubChem CID102020444
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one
SMILESCc1nn(C(=O)CC(C)C[N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-6(5-13(16)17)4-9(15)14-8(3)10(11)7(2)12-14/h6H,4-5H2,1-3H3
InChIKeyUZXASQRBPRHIES-UHFFFAOYSA-N
XLogP2.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.21
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 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one (CID 102020444) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one is Cc1nn(C(=O)CC(C)C[N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one?
The InChIKey is UZXASQRBPRHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-6(5-13(16)17)4-9(15)14-8(3)10(11)7(2)12-14/h6H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one has a molecular weight of 304.14 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one is sourced from PubChem (CID 102020444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).