1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole

C10H15N3O4 — CID 66473338

IUPAC1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(CCC2OCCCO2)nc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-8-7-12(11-10(8)13(14)15)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3
InChIKeyUCQXISHQPWRLLG-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole

1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole (PubChem CID 66473338) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
PubChem CID66473338
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(CCC2OCCCO2)nc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-8-7-12(11-10(8)13(14)15)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3
InChIKeyUCQXISHQPWRLLG-UHFFFAOYSA-N
XLogP1.25
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole?
The IUPAC name of 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole (CID 66473338) is 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole.
What is the SMILES notation for 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole?
The canonical SMILES for 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole is Cc1cn(CCC2OCCCO2)nc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole?
The InChIKey is UCQXISHQPWRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-8-7-12(11-10(8)13(14)15)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3.
What are the key properties of 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole?
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole has a molecular weight of 241.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole is sourced from PubChem (CID 66473338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).