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

C20H20N8O4 — CID 158756528

IUPAC4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine
SMILESCc1c([N+](=O)[O-])cnn1Cc1ccncc1.Cc1nn(Cc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/2C10H10N4O2/c1-8-10(14(15)16)6-12-13(8)7-9-2-4-11-5-3-9;1-8-10(14(15)16)7-13(12-8)6-9-2-4-11-5-3-9/h2-6H,7H2,1H3;2-5,7H,6H2,1H3
InChIKeyIODKNIZTGAZAHL-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.09
Rot. Bonds6

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

4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine (PubChem CID 158756528) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine
PubChem CID158756528
Molecular FormulaC20H20N8O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine
SMILESCc1c([N+](=O)[O-])cnn1Cc1ccncc1.Cc1nn(Cc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/2C10H10N4O2/c1-8-10(14(15)16)6-12-13(8)7-9-2-4-11-5-3-9;1-8-10(14(15)16)7-13(12-8)6-9-2-4-11-5-3-9/h2-6H,7H2,1H3;2-5,7H,6H2,1H3
InChIKeyIODKNIZTGAZAHL-UHFFFAOYSA-N
XLogP3.09
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine?
The IUPAC name of 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine (CID 158756528) is 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine?
The canonical SMILES for 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine is Cc1c([N+](=O)[O-])cnn1Cc1ccncc1.Cc1nn(Cc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine?
The InChIKey is IODKNIZTGAZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N4O2/c1-8-10(14(15)16)6-12-13(8)7-9-2-4-11-5-3-9;1-8-10(14(15)16)7-13(12-8)6-9-2-4-11-5-3-9/h2-6H,7H2,1H3;2-5,7H,6H2,1H3.
What are the key properties of 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine?
4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine has a molecular weight of 436.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-nitropyrazol-1-yl)methyl]pyridine;4-[(5-methyl-4-nitropyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 158756528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).