2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine

C16H14N4O3 — CID 122616246

IUPAC2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine
SMILESCn1nccc1-c1ccccc1OC(c1ccccn1)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c1-19-14(9-11-18-19)12-6-2-3-8-15(12)23-16(20(21)22)13-7-4-5-10-17-13/h2-11,16H,1H3
InChIKeyNRWQEDWOYSMRAR-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.84
Rot. Bonds5

About 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine

2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine (PubChem CID 122616246) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine.

Molecular Properties

Compound Name2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine
PubChem CID122616246
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine
SMILESCn1nccc1-c1ccccc1OC(c1ccccn1)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c1-19-14(9-11-18-19)12-6-2-3-8-15(12)23-16(20(21)22)13-7-4-5-10-17-13/h2-11,16H,1H3
InChIKeyNRWQEDWOYSMRAR-UHFFFAOYSA-N
XLogP2.84
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine?
The IUPAC name of 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine (CID 122616246) is 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine.
What is the SMILES notation for 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine?
The canonical SMILES for 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine is Cn1nccc1-c1ccccc1OC(c1ccccn1)[N+](=O)[O-].
What is the InChIKey of 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine?
The InChIKey is NRWQEDWOYSMRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-19-14(9-11-18-19)12-6-2-3-8-15(12)23-16(20(21)22)13-7-4-5-10-17-13/h2-11,16H,1H3.
What are the key properties of 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine?
2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine has a molecular weight of 310.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine is sourced from PubChem (CID 122616246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).