5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole

C11H18N4O2 — CID 146481226

IUPAC5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCN1CCC(C)C1
InChIInChI=1S/C11H18N4O2/c1-9-3-4-13(8-9)5-6-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyNSGWYZTWQPOKKG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.44
Rot. Bonds4

About 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole

5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole (PubChem CID 146481226) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole.

Molecular Properties

Compound Name5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole
PubChem CID146481226
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCN1CCC(C)C1
InChIInChI=1S/C11H18N4O2/c1-9-3-4-13(8-9)5-6-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyNSGWYZTWQPOKKG-UHFFFAOYSA-N
XLogP1.44
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.44
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-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole?
The IUPAC name of 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole (CID 146481226) is 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole.
What is the SMILES notation for 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole?
The canonical SMILES for 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CCN1CCC(C)C1.
What is the InChIKey of 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole?
The InChIKey is NSGWYZTWQPOKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9-3-4-13(8-9)5-6-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole?
5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole has a molecular weight of 238.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole is sourced from PubChem (CID 146481226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).