2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine

C10H9BrN4O2 — CID 162520181

IUPAC2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
SMILESCc1cc(Cn2cc([N+](=O)[O-])cn2)cnc1Br
InChIInChI=1S/C10H9BrN4O2/c1-7-2-8(3-12-10(7)11)5-14-6-9(4-13-14)15(16)17/h2-4,6H,5H2,1H3
InChIKeyFDSHTRVRMZFBRW-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.31
Rot. Bonds3

About 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine

2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine (PubChem CID 162520181) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
PubChem CID162520181
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
SMILESCc1cc(Cn2cc([N+](=O)[O-])cn2)cnc1Br
InChIInChI=1S/C10H9BrN4O2/c1-7-2-8(3-12-10(7)11)5-14-6-9(4-13-14)15(16)17/h2-4,6H,5H2,1H3
InChIKeyFDSHTRVRMZFBRW-UHFFFAOYSA-N
XLogP2.31
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine?
The IUPAC name of 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine (CID 162520181) is 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine?
The canonical SMILES for 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine is Cc1cc(Cn2cc([N+](=O)[O-])cn2)cnc1Br.
What is the InChIKey of 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine?
The InChIKey is FDSHTRVRMZFBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-7-2-8(3-12-10(7)11)5-14-6-9(4-13-14)15(16)17/h2-4,6H,5H2,1H3.
What are the key properties of 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine?
2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine has a molecular weight of 297.11 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 162520181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).