1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole

C12H20N4O2 — CID 107391393

IUPAC1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
SMILESCCc1nn(CCC2CNC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-10-12(16(17)18)11(4-2)15(14-10)6-5-9-7-13-8-9/h9,13H,3-8H2,1-2H3
InChIKeyIKAPBGKMFJOIMB-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.53
Rot. Bonds6

About 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole

1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole (PubChem CID 107391393) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
PubChem CID107391393
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
SMILESCCc1nn(CCC2CNC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-10-12(16(17)18)11(4-2)15(14-10)6-5-9-7-13-8-9/h9,13H,3-8H2,1-2H3
InChIKeyIKAPBGKMFJOIMB-UHFFFAOYSA-N
XLogP1.53
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
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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Related Compounds

1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
CID 82702620
4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
CID 82702221
N-(azetidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66188443
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784
N-(azetidin-3-yl)-N,3-diethyl-1-methyl-4-nitropyrazol-5-amine
CID 66182633
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
2-(3,5-diethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 82702463
3-[2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxyethyl]piperidine
CID 66014859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole?
The IUPAC name of 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole (CID 107391393) is 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole.
What is the SMILES notation for 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole?
The canonical SMILES for 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole is CCc1nn(CCC2CNC2)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole?
The InChIKey is IKAPBGKMFJOIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-10-12(16(17)18)11(4-2)15(14-10)6-5-9-7-13-8-9/h9,13H,3-8H2,1-2H3.
What are the key properties of 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole?
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole has a molecular weight of 252.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole is sourced from PubChem (CID 107391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).