1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

C61H111N11 — CID 157123736

IUPAC1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccnn1C.Cc1cnn(C)c1.Cn1cccn1
InChIInChI=1S/C7H8.3C6H7N.3C5H8N2.C4H6N2.8C2H6.CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-6-4-2-3-5-6;8*1-2;/h2-6H,1H3;3*2-5H,1H3;3*3-4H,1-2H3;2-4H,1H3;8*1-2H3;1H4
InChIKeyAIGVJUIBQZUVMN-UHFFFAOYSA-N
MW998.64 g/mol
LogP17.62
Rot. Bonds

About 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (PubChem CID 157123736) has the molecular formula C61H111N11 and a molecular weight of 998.64 g/mol. Its IUPAC name is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.

Molecular Properties

Compound Name1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
PubChem CID157123736
Molecular FormulaC61H111N11
Molecular Weight998.64 g/mol
Exact Mass997.90
IUPAC Name1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccnn1C.Cc1cnn(C)c1.Cn1cccn1
InChIInChI=1S/C7H8.3C6H7N.3C5H8N2.C4H6N2.8C2H6.CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-6-4-2-3-5-6;8*1-2;/h2-6H,1H3;3*2-5H,1H3;3*3-4H,1-2H3;2-4H,1H3;8*1-2H3;1H4
InChIKeyAIGVJUIBQZUVMN-UHFFFAOYSA-N
XLogP17.62
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.64
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
US9790203, Example 2
CID 74538674
2-(2-Methylpyrazol-3-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137644314
2-(1-Methylpyrazol-4-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137658011
N-methyl-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]methanamine
CID 6899954
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135541856
4,4',4''-(20-Phenyl-21H,23H-porphine-5,10,15-triyl)tris(1-methylpyridinium)
CID 135431078
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin triiodide
CID 137317289

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (CID 157123736) is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.
What is the SMILES notation for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The canonical SMILES for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccnn1C.Cc1cnn(C)c1.Cn1cccn1.
What is the InChIKey of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The InChIKey is AIGVJUIBQZUVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.3C5H8N2.C4H6N2.8C2H6.CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-6-4-2-3-5-6;8*1-2;/h2-6H,1H3;3*2-5H,1H3;3*3-4H,1-2H3;2-4H,1H3;8*1-2H3;1H4.
What are the key properties of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene has a molecular weight of 998.64 g/mol, XLogP of 17.62, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;methane;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is sourced from PubChem (CID 157123736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).