2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

C56H54ClF3N20O12 — CID 158182739

IUPAC2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1CCN(c1ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc(N)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc([N+](=O)[O-])cn1)C2.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C25H21F3N6O4.C13H14N6O4.C13H16N6O2.C5H3ClN2O2/c1-2-37-24(36)22-32-31-19-14-33(10-11-34(19)22)18-9-8-15(13-29-18)12-17(35)20-21(25(26,27)28)30-23(38-20)16-6-4-3-5-7-16;1-2-23-13(20)12-16-15-11-8-17(5-6-18(11)12)10-4-3-9(7-14-10)19(21)22;1-2-21-13(20)12-17-16-11-8-18(5-6-19(11)12)10-4-3-9(14)7-15-10;6-5-2-1-4(3-7-5)8(9)10/h3-9,13H,2,10-12,14H2,1H3;3-4,7H,2,5-6,8H2,1H3;3-4,7H,2,5-6,8,14H2,1H3;1-3H
InChIKeyFYUGPMHHZAIZCE-UHFFFAOYSA-N
MW1291.62 g/mol
LogP6.84
Rot. Bonds15

About 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (PubChem CID 158182739) has the molecular formula C56H54ClF3N20O12 and a molecular weight of 1291.62 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
PubChem CID158182739
Molecular FormulaC56H54ClF3N20O12
Molecular Weight1291.62 g/mol
Exact Mass1290.39
IUPAC Name2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1CCN(c1ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc(N)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc([N+](=O)[O-])cn1)C2.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C25H21F3N6O4.C13H14N6O4.C13H16N6O2.C5H3ClN2O2/c1-2-37-24(36)22-32-31-19-14-33(10-11-34(19)22)18-9-8-15(13-29-18)12-17(35)20-21(25(26,27)28)30-23(38-20)16-6-4-3-5-7-16;1-2-23-13(20)12-16-15-11-8-17(5-6-18(11)12)10-4-3-9(7-14-10)19(21)22;1-2-21-13(20)12-17-16-11-8-18(5-6-19(11)12)10-4-3-9(14)7-15-10;6-5-2-1-4(3-7-5)8(9)10/h3-9,13H,2,10-12,14H2,1H3;3-4,7H,2,5-6,8H2,1H3;3-4,7H,2,5-6,8,14H2,1H3;1-3H
InChIKeyFYUGPMHHZAIZCE-UHFFFAOYSA-N
XLogP6.84
TPSA387.71 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(5-Amino-2-pyridinyl)-1-benzylpiperazin-2-one;1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one;1-benzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)piperazin-2-one;piperazin-2-one
CID 157052279
3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;2-chloro-5-nitropyridine;3-[1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 157859874
CID 158782435
CID 158782435
8-(5-Amino-2-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one;2-chloro-5-nitropyridine;8-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 158938388
2-Chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 159036358
4-(5-Amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
CID 159464260
2-Chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 159785555
3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;2-chloro-5-nitropyridine;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one
CID 160211851
[1-(5-Amino-2-pyridinyl)piperidin-4-yl]-phenylmethanol;2-chloro-5-nitropyridine;2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 160411455
CID 160540421
CID 160540421
1-[7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-cyclopentylethanone;N-cyclopentyl-7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
CID 161903767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The IUPAC name of 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (CID 158182739) is 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.
What is the SMILES notation for 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The canonical SMILES for 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is CCOC(=O)c1nnc2n1CCN(c1ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc(N)cn1)C2.CCOC(=O)c1nnc2n1CCN(c1ccc([N+](=O)[O-])cn1)C2.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The InChIKey is FYUGPMHHZAIZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O4.C13H14N6O4.C13H16N6O2.C5H3ClN2O2/c1-2-37-24(36)22-32-31-19-14-33(10-11-34(19)22)18-9-8-15(13-29-18)12-17(35)20-21(25(26,27)28)30-23(38-20)16-6-4-3-5-7-16;1-2-23-13(20)12-16-15-11-8-17(5-6-18(11)12)10-4-3-9(7-14-10)19(21)22;1-2-21-13(20)12-17-16-11-8-18(5-6-19(11)12)10-4-3-9(14)7-15-10;6-5-2-1-4(3-7-5)8(9)10/h3-9,13H,2,10-12,14H2,1H3;3-4,7H,2,5-6,8H2,1H3;3-4,7H,2,5-6,8,14H2,1H3;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate has a molecular weight of 1291.62 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;ethyl 7-(5-amino-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-(5-nitro-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate;ethyl 7-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is sourced from PubChem (CID 158182739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).