2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine

C8H12N4O3 — CID 2764953

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine
SMILESCON=CCc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H12N4O3/c1-6-8(12(13)14)7(11(2)10-6)4-5-9-15-3/h5H,4H2,1-3H3
InChIKeyFXKQWKRCBYAHAC-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.81
Rot. Bonds4

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine

2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine (PubChem CID 2764953) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine
PubChem CID2764953
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine
SMILESCON=CCc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H12N4O3/c1-6-8(12(13)14)7(11(2)10-6)4-5-9-15-3/h5H,4H2,1-3H3
InChIKeyFXKQWKRCBYAHAC-UHFFFAOYSA-N
XLogP0.81
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)acetaldehyde oxime
CID 9583526
2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)acetaldehyde O-methyloxime
CID 9581625
3,5-Ditert-butyl-1-methyl-4-nitropyrazole
CID 2742107
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
1-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
CID 89229392
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
CID 89229400
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
CID 89232324
1-(2-Fluoroethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 118262391
3-(2-Fluoroethyl)-1-methyl-4-nitropyrazole
CID 122516517

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine (CID 2764953) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine is CON=CCc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine?
The InChIKey is FXKQWKRCBYAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6-8(12(13)14)7(11(2)10-6)4-5-9-15-3/h5H,4H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine has a molecular weight of 212.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methoxyethanimine is sourced from PubChem (CID 2764953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).