5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one

C11H10BrClN4O3 — CID 61227542

IUPAC5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESCc1nn(C)c(Cl)c1Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H10BrClN4O3/c1-6-8(10(13)15(2)14-6)5-16-4-7(12)3-9(11(16)18)17(19)20/h3-4H,5H2,1-2H3
InChIKeyJDOMZKPPQXKWRK-UHFFFAOYSA-N
MW361.58 g/mol
LogP2.26
Rot. Bonds3

About 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one

5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one (PubChem CID 61227542) has the molecular formula C11H10BrClN4O3 and a molecular weight of 361.58 g/mol. Its IUPAC name is 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one
PubChem CID61227542
Molecular FormulaC11H10BrClN4O3
Molecular Weight361.58 g/mol
Exact Mass359.96
IUPAC Name5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESCc1nn(C)c(Cl)c1Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H10BrClN4O3/c1-6-8(10(13)15(2)14-6)5-16-4-7(12)3-9(11(16)18)17(19)20/h3-4H,5H2,1-2H3
InChIKeyJDOMZKPPQXKWRK-UHFFFAOYSA-N
XLogP2.26
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 52.26
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 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one (CID 61227542) is 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one is Cc1nn(C)c(Cl)c1Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one?
The InChIKey is JDOMZKPPQXKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O3/c1-6-8(10(13)15(2)14-6)5-16-4-7(12)3-9(11(16)18)17(19)20/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one?
5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one has a molecular weight of 361.58 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61227542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).