6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine

C9H8BrN5O2 — CID 79231309

IUPAC6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
SMILESNc1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)n1
InChIInChI=1S/C9H8BrN5O2/c10-7-5-14(13-9(7)15(16)17)4-6-2-1-3-8(11)12-6/h1-3,5H,4H2,(H2,11,12)
InChIKeyQWBRJNQKKZNHHN-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.58
Rot. Bonds3

About 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine

6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine (PubChem CID 79231309) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
PubChem CID79231309
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Name6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
SMILESNc1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)n1
InChIInChI=1S/C9H8BrN5O2/c10-7-5-14(13-9(7)15(16)17)4-6-2-1-3-8(11)12-6/h1-3,5H,4H2,(H2,11,12)
InChIKeyQWBRJNQKKZNHHN-UHFFFAOYSA-N
XLogP1.58
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.58
H-Bond Donors ≤ 51
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 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine (CID 79231309) is 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine is Nc1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)n1.
What is the InChIKey of 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine?
The InChIKey is QWBRJNQKKZNHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2/c10-7-5-14(13-9(7)15(16)17)4-6-2-1-3-8(11)12-6/h1-3,5H,4H2,(H2,11,12).
What are the key properties of 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine?
6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine has a molecular weight of 298.10 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 79231309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).