1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene

C78H162N8OS — CID 159052832

IUPAC1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1cccnc1.Cc1ccn(C)c1.Cc1ccncc1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cncnc1.Cc1cnoc1
InChIInChI=1S/C7H8.C6H9N.2C6H7N.C5H6N2.C5H6S.C4H6N2.C4H5NO.16C2H6.3CH4/c1-7-5-3-2-4-6-7;1-6-3-4-7(2)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-5;2*1-4-2-5-6-3-4;16*1-2;;;/h2-6H,1H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3;16*1-2H3;3*1H4
InChIKeyJXMFSGXIOKRXAZ-UHFFFAOYSA-N
MW1260.28 g/mol
LogP28.98
Rot. Bonds

About 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene

1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene (PubChem CID 159052832) has the molecular formula C78H162N8OS and a molecular weight of 1260.28 g/mol. Its IUPAC name is 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene.

Molecular Properties

Compound Name1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene
PubChem CID159052832
Molecular FormulaC78H162N8OS
Molecular Weight1260.28 g/mol
Exact Mass1259.26
IUPAC Name1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1cccnc1.Cc1ccn(C)c1.Cc1ccncc1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cncnc1.Cc1cnoc1
InChIInChI=1S/C7H8.C6H9N.2C6H7N.C5H6N2.C5H6S.C4H6N2.C4H5NO.16C2H6.3CH4/c1-7-5-3-2-4-6-7;1-6-3-4-7(2)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-5;2*1-4-2-5-6-3-4;16*1-2;;;/h2-6H,1H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3;16*1-2H3;3*1H4
InChIKeyJXMFSGXIOKRXAZ-UHFFFAOYSA-N
XLogP28.98
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.28
LogP ≤ 528.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimethylpyrrole;ethane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene
CID 158146604
1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 158720439
cumene;2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
CID 158953782
1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene
CID 159411524
2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
CID 159756568
benzene;2,3-dihydro-1H-pyrrole;2,3-dihydro-1,3-thiazole;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;thiophene;2H-triazole
CID 159907686
tridecakis(2-methylpropane);1,2-oxazole;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole
CID 160221749
1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;bis(4-methyl-1H-pyrazole);5-methyl-1H-pyrazole;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 161042331
cumene;1H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;2-propan-2-yl-1,3,4-thiadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 161745063
1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;bis(4-methyl-1H-pyrazole);5-methyl-1H-pyrazole;4-methylpyridine;2-methylthiophene
CID 165083047

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene?
The IUPAC name of 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene (CID 159052832) is 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene.
What is the SMILES notation for 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene?
The canonical SMILES for 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1cccnc1.Cc1ccn(C)c1.Cc1ccncc1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cncnc1.Cc1cnoc1.
What is the InChIKey of 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene?
The InChIKey is JXMFSGXIOKRXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H9N.2C6H7N.C5H6N2.C5H6S.C4H6N2.C4H5NO.16C2H6.3CH4/c1-7-5-3-2-4-6-7;1-6-3-4-7(2)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-5;2*1-4-2-5-6-3-4;16*1-2;;;/h2-6H,1H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3;16*1-2H3;3*1H4.
What are the key properties of 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene?
1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene has a molecular weight of 1260.28 g/mol, XLogP of 28.98, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrole;ethane;methane;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;toluene is sourced from PubChem (CID 159052832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).