3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole

C8H11N3O4 — CID 166513174

IUPAC3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole
SMILES[2H]C([2H])([2H])n1cc([N+](=O)[O-])c(O[C@H]2CO[C@H]2C)n1
InChIInChI=1S/C8H11N3O4/c1-5-7(4-14-5)15-8-6(11(12)13)3-10(2)9-8/h3,5,7H,4H2,1-2H3/t5-,7-/m0/s1/i2D3
InChIKeyBXGPJPQONDLGSR-NWURXPNHSA-N
MW216.21 g/mol
LogP0.49
Rot. Bonds4

About 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole

3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole (PubChem CID 166513174) has the molecular formula C8H11N3O4 and a molecular weight of 216.21 g/mol. Its IUPAC name is 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole.

Molecular Properties

Compound Name3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole
PubChem CID166513174
Molecular FormulaC8H11N3O4
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole
SMILES[2H]C([2H])([2H])n1cc([N+](=O)[O-])c(O[C@H]2CO[C@H]2C)n1
InChIInChI=1S/C8H11N3O4/c1-5-7(4-14-5)15-8-6(11(12)13)3-10(2)9-8/h3,5,7H,4H2,1-2H3/t5-,7-/m0/s1/i2D3
InChIKeyBXGPJPQONDLGSR-NWURXPNHSA-N
XLogP0.49
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.49
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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Related Compounds

N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide
CID 166513250
4-(1-methyl-4-nitropyrazol-3-yl)oxycyclohexan-1-amine
CID 103080533
1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
CID 166513154
tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate
CID 175819580
3-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210
1-[(2R)-1,1-difluoropropan-2-yl]-4-nitro-3-(oxetan-3-yloxy)pyrazole
CID 175819575
3-(4-iodophenoxy)-1-methyl-4-nitropyrazole
CID 103079501
1-methyl-4-nitro-3-nitrosopyrazole
CID 130375922
1-methyl-3-[(3S)-4-methyloxolan-3-yl]oxypyrazol-4-amine
CID 166528044
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde
CID 174813565
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole?
The IUPAC name of 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole (CID 166513174) is 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole.
What is the SMILES notation for 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole?
The canonical SMILES for 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole is [2H]C([2H])([2H])n1cc([N+](=O)[O-])c(O[C@H]2CO[C@H]2C)n1.
What is the InChIKey of 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole?
The InChIKey is BXGPJPQONDLGSR-NWURXPNHSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5-7(4-14-5)15-8-6(11(12)13)3-10(2)9-8/h3,5,7H,4H2,1-2H3/t5-,7-/m0/s1/i2D3.
What are the key properties of 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole?
3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole has a molecular weight of 216.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-methyloxetan-3-yl]oxy-4-nitro-1-(trideuteriomethyl)pyrazole is sourced from PubChem (CID 166513174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).