2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile

C86H79ClF2N18O4 — CID 159598546

IUPAC2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
SMILES[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16N4.C17H16ClN3.C17H15FN4O2.C17H16FN3.C17H16N4O2/c1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-11-3-4-15(5-12-9-19-21(2)10-12)20-17(11)13-6-14(18)8-16(7-13)22(23)24;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-12-6-7-15(8-13-10-18-20(2)11-13)19-17(12)14-4-3-5-16(9-14)21(22)23/h3-8,11-12H,9H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-7,9-11H,8H2,1-2H3/i9D2;8D2;5D2;2*8D2
InChIKeyMLDXXYCIABNHQB-FDHPNATHSA-N
MW1512.21 g/mol
LogP17.53
Rot. Bonds17

About 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile

2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile (PubChem CID 159598546) has the molecular formula C86H79ClF2N18O4 and a molecular weight of 1512.21 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
PubChem CID159598546
Molecular FormulaC86H79ClF2N18O4
Molecular Weight1512.21 g/mol
Exact Mass1510.68
IUPAC Name2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
SMILES[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16N4.C17H16ClN3.C17H15FN4O2.C17H16FN3.C17H16N4O2/c1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-11-3-4-15(5-12-9-19-21(2)10-12)20-17(11)13-6-14(18)8-16(7-13)22(23)24;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-12-6-7-15(8-13-10-18-20(2)11-13)19-17(12)14-4-3-5-16(9-14)21(22)23/h3-8,11-12H,9H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-7,9-11H,8H2,1-2H3/i9D2;8D2;5D2;2*8D2
InChIKeyMLDXXYCIABNHQB-FDHPNATHSA-N
XLogP17.53
TPSA263.62 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms111
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.21
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The IUPAC name of 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile (CID 159598546) is 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile is [2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The InChIKey is MLDXXYCIABNHQB-FDHPNATHSA-N. The full InChI is InChI=1S/C18H16N4.C17H16ClN3.C17H15FN4O2.C17H16FN3.C17H16N4O2/c1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-11-3-4-15(5-12-9-19-21(2)10-12)20-17(11)13-6-14(18)8-16(7-13)22(23)24;1-12-6-7-16(8-13-10-19-21(2)11-13)20-17(12)14-4-3-5-15(18)9-14;1-12-6-7-15(8-13-10-18-20(2)11-13)19-17(12)14-4-3-5-16(9-14)21(22)23/h3-8,11-12H,9H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-7,9-11H,8H2,1-2H3/i9D2;8D2;5D2;2*8D2.
What are the key properties of 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile has a molecular weight of 1512.21 g/mol, XLogP of 17.53, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 159598546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).