methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate

C11H9BrN4O4 — CID 164588673

IUPACmethyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
SMILES[2H]C([2H])([2H])n1nc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H9BrN4O4/c1-15-9(11(17)20-2)4-7(14-15)10-8(16(18)19)3-6(12)5-13-10/h3-5H,1-2H3/i1D3
InChIKeyRRWYXZHWVLDDGS-FIBGUPNXSA-N
MW344.14 g/mol
LogP1.94
Rot. Bonds4

About methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate

methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate (PubChem CID 164588673) has the molecular formula C11H9BrN4O4 and a molecular weight of 344.14 g/mol. Its IUPAC name is methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
PubChem CID164588673
Molecular FormulaC11H9BrN4O4
Molecular Weight344.14 g/mol
Exact Mass343.00
IUPAC Namemethyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
SMILES[2H]C([2H])([2H])n1nc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H9BrN4O4/c1-15-9(11(17)20-2)4-7(14-15)10-8(16(18)19)3-6(12)5-13-10/h3-5H,1-2H3/i1D3
InChIKeyRRWYXZHWVLDDGS-FIBGUPNXSA-N
XLogP1.94
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588672
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 156694530
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
CID 142563885
2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
CID 161294381
ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
CID 142563875
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
3-(5-bromo-3-nitro-2-pyridinyl)butan-2-one
CID 63196866
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate (CID 164588673) is methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate is [2H]C([2H])([2H])n1nc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate?
The InChIKey is RRWYXZHWVLDDGS-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c1-15-9(11(17)20-2)4-7(14-15)10-8(16(18)19)3-6(12)5-13-10/h3-5H,1-2H3/i1D3.
What are the key properties of methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate?
methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate has a molecular weight of 344.14 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 164588673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).