N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine

C9H14N4O3 — CID 58043818

IUPACN-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine
SMILESCN(Cc1cc([N+](=O)[O-])nn1C)C1COC1
InChIInChI=1S/C9H14N4O3/c1-11(8-5-16-6-8)4-7-3-9(13(14)15)10-12(7)2/h3,8H,4-6H2,1-2H3
InChIKeyTVYSIFLFCBHKDI-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.16
Rot. Bonds4

About N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine

N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine (PubChem CID 58043818) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine
PubChem CID58043818
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine
SMILESCN(Cc1cc([N+](=O)[O-])nn1C)C1COC1
InChIInChI=1S/C9H14N4O3/c1-11(8-5-16-6-8)4-7-3-9(13(14)15)10-12(7)2/h3,8H,4-6H2,1-2H3
InChIKeyTVYSIFLFCBHKDI-UHFFFAOYSA-N
XLogP0.16
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.16
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 N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine?
The IUPAC name of N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine (CID 58043818) is N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine.
What is the SMILES notation for N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine?
The canonical SMILES for N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine is CN(Cc1cc([N+](=O)[O-])nn1C)C1COC1.
What is the InChIKey of N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine?
The InChIKey is TVYSIFLFCBHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-11(8-5-16-6-8)4-7-3-9(13(14)15)10-12(7)2/h3,8H,4-6H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine?
N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine has a molecular weight of 226.24 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methyl-3-nitropyrazol-5-yl)methyl]oxetan-3-amine is sourced from PubChem (CID 58043818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).