1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole

C11H18N4O2 — CID 112745302

IUPAC1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
SMILESCCc1nn(CC2CNC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-3-9-11(15(16)17)10(4-2)14(13-9)7-8-5-12-6-8/h8,12H,3-7H2,1-2H3
InChIKeyPOGVGKFRWWBXFV-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.14
Rot. Bonds5

About 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole

1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole (PubChem CID 112745302) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
PubChem CID112745302
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
SMILESCCc1nn(CC2CNC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-3-9-11(15(16)17)10(4-2)14(13-9)7-8-5-12-6-8/h8,12H,3-7H2,1-2H3
InChIKeyPOGVGKFRWWBXFV-UHFFFAOYSA-N
XLogP1.14
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.14
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-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
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
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
2-(3,5-diethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 82702463
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
N-(azetidin-3-yl)-N,3-diethyl-1-methyl-4-nitropyrazol-5-amine
CID 66182633
3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine
CID 66016613
4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82702988
3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole?
The IUPAC name of 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole (CID 112745302) is 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole is CCc1nn(CC2CNC2)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole?
The InChIKey is POGVGKFRWWBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-9-11(15(16)17)10(4-2)14(13-9)7-8-5-12-6-8/h8,12H,3-7H2,1-2H3.
What are the key properties of 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole?
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole has a molecular weight of 238.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole is sourced from PubChem (CID 112745302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).