2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile

C15H16N6O3 — CID 133365025

IUPAC2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile
SMILESCn1cc(C2(C)CN(c3nccc(C#N)c3[N+](=O)[O-])CCO2)cn1
InChIInChI=1S/C15H16N6O3/c1-15(12-8-18-19(2)9-12)10-20(5-6-24-15)14-13(21(22)23)11(7-16)3-4-17-14/h3-4,8-9H,5-6,10H2,1-2H3
InChIKeyZUZBVKHMALADAC-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.35
Rot. Bonds3

About 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile

2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 133365025) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile
PubChem CID133365025
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile
SMILESCn1cc(C2(C)CN(c3nccc(C#N)c3[N+](=O)[O-])CCO2)cn1
InChIInChI=1S/C15H16N6O3/c1-15(12-8-18-19(2)9-12)10-20(5-6-24-15)14-13(21(22)23)11(7-16)3-4-17-14/h3-4,8-9H,5-6,10H2,1-2H3
InChIKeyZUZBVKHMALADAC-UHFFFAOYSA-N
XLogP1.35
TPSA110.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile (CID 133365025) is 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile is Cn1cc(C2(C)CN(c3nccc(C#N)c3[N+](=O)[O-])CCO2)cn1.
What is the InChIKey of 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is ZUZBVKHMALADAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-15(12-8-18-19(2)9-12)10-20(5-6-24-15)14-13(21(22)23)11(7-16)3-4-17-14/h3-4,8-9H,5-6,10H2,1-2H3.
What are the key properties of 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile?
2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133365025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).