1-(azetidin-3-yl)-3-nitropyrazole

C6H8N4O2 — CID 62783890

IUPAC1-(azetidin-3-yl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(C2CNC2)n1
InChIInChI=1S/C6H8N4O2/c11-10(12)6-1-2-9(8-6)5-3-7-4-5/h1-2,5,7H,3-4H2
InChIKeyRKLFIQRPCQBDBQ-UHFFFAOYSA-N
MW168.16 g/mol
LogP-0.06
Rot. Bonds2

About 1-(azetidin-3-yl)-3-nitropyrazole

1-(azetidin-3-yl)-3-nitropyrazole (PubChem CID 62783890) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-nitropyrazole
PubChem CID62783890
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name1-(azetidin-3-yl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(C2CNC2)n1
InChIInChI=1S/C6H8N4O2/c11-10(12)6-1-2-9(8-6)5-3-7-4-5/h1-2,5,7H,3-4H2
InChIKeyRKLFIQRPCQBDBQ-UHFFFAOYSA-N
XLogP-0.06
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-nitropyrazole?
The IUPAC name of 1-(azetidin-3-yl)-3-nitropyrazole (CID 62783890) is 1-(azetidin-3-yl)-3-nitropyrazole.
What is the SMILES notation for 1-(azetidin-3-yl)-3-nitropyrazole?
The canonical SMILES for 1-(azetidin-3-yl)-3-nitropyrazole is O=[N+]([O-])c1ccn(C2CNC2)n1.
What is the InChIKey of 1-(azetidin-3-yl)-3-nitropyrazole?
The InChIKey is RKLFIQRPCQBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c11-10(12)6-1-2-9(8-6)5-3-7-4-5/h1-2,5,7H,3-4H2.
What are the key properties of 1-(azetidin-3-yl)-3-nitropyrazole?
1-(azetidin-3-yl)-3-nitropyrazole has a molecular weight of 168.16 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-nitropyrazole is sourced from PubChem (CID 62783890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).