methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate

C6H7N3O4 — CID 164588672

IUPACmethyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
SMILES[2H]C([2H])([2H])n1nc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C6H7N3O4/c1-8-4(6(10)13-2)3-5(7-8)9(11)12/h3H,1-2H3/i1D3
InChIKeyYOWXTKMLSGSLMK-FIBGUPNXSA-N
MW188.16 g/mol
LogP0.11
Rot. Bonds3

About methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate

methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate (PubChem CID 164588672) has the molecular formula C6H7N3O4 and a molecular weight of 188.16 g/mol. Its IUPAC name is methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
PubChem CID164588672
Molecular FormulaC6H7N3O4
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Namemethyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
SMILES[2H]C([2H])([2H])n1nc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C6H7N3O4/c1-8-4(6(10)13-2)3-5(7-8)9(11)12/h3H,1-2H3/i1D3
InChIKeyYOWXTKMLSGSLMK-FIBGUPNXSA-N
XLogP0.11
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.11
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

methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588673
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
1-methyl-3-nitropyrazol-5-amine
CID 14614016
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342185
methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 10686144
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate (CID 164588672) is methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate is [2H]C([2H])([2H])n1nc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The InChIKey is YOWXTKMLSGSLMK-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-8-4(6(10)13-2)3-5(7-8)9(11)12/h3H,1-2H3/i1D3.
What are the key properties of methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate?
methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate has a molecular weight of 188.16 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 164588672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).