1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

C43H54N2O2S2 — CID 158813165

IUPAC1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
SMILESCCc1ccccc1.COCc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1
InChIInChI=1S/C8H10O.C8H10.C7H8.C5H8N2.C5H6O.2C5H6S/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3
InChIKeyIUYBCGJFEPDGSE-UHFFFAOYSA-N
MW695.05 g/mol
LogP12.51
Rot. Bonds3

About 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 158813165) has the molecular formula C43H54N2O2S2 and a molecular weight of 695.05 g/mol. Its IUPAC name is 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Name1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
PubChem CID158813165
Molecular FormulaC43H54N2O2S2
Molecular Weight695.05 g/mol
Exact Mass694.36
IUPAC Name1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
SMILESCCc1ccccc1.COCc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1
InChIInChI=1S/C8H10O.C8H10.C7H8.C5H8N2.C5H6O.2C5H6S/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3
InChIKeyIUYBCGJFEPDGSE-UHFFFAOYSA-N
XLogP12.51
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-(furan-2-yl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)ethanone
CID 16276875
5-(furan-2-yl)-2-(methylsulfonyl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-3,4'-bipyrazole
CID 16276984
1-[5-(Furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 16335917
3-(Aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one
CID 58201449
Methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate
CID 58657204
4-[6-[5-(Furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
CID 146395911
2,3-Di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)thiophene;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 157125478
3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile
CID 157458852
Bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 158191566
1,4-Dimethylpyrazole;fluoromethane;tetrakis(1-(fluoromethyl)-4-methylbenzene);1-fluoro-4-methylpyrazole;2-methylfuran;3-methylfuran;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 158700366
2,3-Dimethylfuran;3,4-dimethylfuran;1,5-dimethylpyrazole;2,3-dimethylthiophene;3,4-dimethylthiophene;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole
CID 159387911
Anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 159476619

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (CID 158813165) is 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is CCc1ccccc1.COCc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1.
What is the InChIKey of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is IUYBCGJFEPDGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C7H8.C5H8N2.C5H6O.2C5H6S/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3.
What are the key properties of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 695.05 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 158813165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).