6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine

C51H45F3N12O6 — CID 159987979

IUPAC6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine
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(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/3C17H15FN4O2/c3*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/h3*3-4,6-10H,5H2,1-2H3/i3*5D2
InChIKeyOGOQNRRHPFBBHY-MLMBUTNTSA-N
MW985.03 g/mol
LogP10.29
Rot. Bonds12

About 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine

6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine (PubChem CID 159987979) has the molecular formula C51H45F3N12O6 and a molecular weight of 985.03 g/mol. Its IUPAC name is 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine.

Molecular Properties

Compound Name6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine
PubChem CID159987979
Molecular FormulaC51H45F3N12O6
Molecular Weight985.03 g/mol
Exact Mass984.39
IUPAC Name6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine
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(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/3C17H15FN4O2/c3*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/h3*3-4,6-10H,5H2,1-2H3/i3*5D2
InChIKeyOGOQNRRHPFBBHY-MLMBUTNTSA-N
XLogP10.29
TPSA221.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.03
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

5-[3-(4-Fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-3-methyl-1-phenylpyrazole
CID 76320623
4-[3-(4-Fluorophenyl)-1-methyl-5-[3-(2-nitrophenyl)propyl]pyrazol-4-yl]pyridine
CID 21992348
5-[3-(4-Nitrophenyl)propyl]-3-(4-fluorophenyl)-1-methyl-4-(4-pyridyl)pyrazole
CID 21992365
7-(4-Fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin
CID 67884137
5-(4-Fluoro-3-nitrophenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin
CID 136461495
2-[3-(1,2-Dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium
CID 159203210
2-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylpyridin-4-amine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpyridine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-nitropyridine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyridine
CID 160211117
Tris(3-(6-methyl)pyridin-2-yl)pyrazolyl borate
CID 145706930
5-(4-Fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin
CID 9917931
Tris(5,6-dimethyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrazolo[1,5-a]pyridine);iridium(3+)
CID 72192629
5-(4-Fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
CID 135456157
4-[5-(3-Nitrophenyl)-1-phenylpyrazol-4-yl]pyridine
CID 67183993

Frequently Asked Questions

What is the IUPAC name of 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine?
The IUPAC name of 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine (CID 159987979) is 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine.
What is the SMILES notation for 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine?
The canonical SMILES for 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine 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(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine?
The InChIKey is OGOQNRRHPFBBHY-MLMBUTNTSA-N. The full InChI is InChI=1S/3C17H15FN4O2/c3*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/h3*3-4,6-10H,5H2,1-2H3/i3*5D2.
What are the key properties of 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine?
6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine has a molecular weight of 985.03 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine is sourced from PubChem (CID 159987979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).