5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole

C9H11N3O3 — CID 90072281

IUPAC5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1=CCCCO1
InChIInChI=1S/C9H11N3O3/c1-11-9(7(6-10-11)12(13)14)8-4-2-3-5-15-8/h4,6H,2-3,5H2,1H3
InChIKeyOENUWDAKGXTXKO-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.48
Rot. Bonds2

About 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole

5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole (PubChem CID 90072281) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole
PubChem CID90072281
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1=CCCCO1
InChIInChI=1S/C9H11N3O3/c1-11-9(7(6-10-11)12(13)14)8-4-2-3-5-15-8/h4,6H,2-3,5H2,1H3
InChIKeyOENUWDAKGXTXKO-UHFFFAOYSA-N
XLogP1.48
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole (CID 90072281) is 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1C1=CCCCO1.
What is the InChIKey of 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole?
The InChIKey is OENUWDAKGXTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-11-9(7(6-10-11)12(13)14)8-4-2-3-5-15-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole?
5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole has a molecular weight of 209.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 90072281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).