[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine

C11H12N4O3 — CID 70799401

IUPAC[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine
SMILESCn1cc(-c2ccc([N+](=O)[O-])cc2OCN)cn1
InChIInChI=1S/C11H12N4O3/c1-14-6-8(5-13-14)10-3-2-9(15(16)17)4-11(10)18-7-12/h2-6H,7,12H2,1H3
InChIKeyUAIMFJJFNGTDBJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.29
Rot. Bonds4

About [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine

[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine (PubChem CID 70799401) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine
PubChem CID70799401
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine
SMILESCn1cc(-c2ccc([N+](=O)[O-])cc2OCN)cn1
InChIInChI=1S/C11H12N4O3/c1-14-6-8(5-13-14)10-3-2-9(15(16)17)4-11(10)18-7-12/h2-6H,7,12H2,1H3
InChIKeyUAIMFJJFNGTDBJ-UHFFFAOYSA-N
XLogP1.29
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine (CID 70799401) is [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine is Cn1cc(-c2ccc([N+](=O)[O-])cc2OCN)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine?
The InChIKey is UAIMFJJFNGTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-14-6-8(5-13-14)10-3-2-9(15(16)17)4-11(10)18-7-12/h2-6H,7,12H2,1H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine?
[2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine has a molecular weight of 248.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-5-nitrophenoxy]methanamine is sourced from PubChem (CID 70799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).