1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole

C81H105N13O4S — CID 159472494

IUPAC1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole
SMILESCCOc1ccccc1.CCn1ccc(C)c1.COc1cccc(C)c1.Cc1ccc(C#N)cc1.Cc1cccc(C#N)c1.Cc1ccccc1.Cc1ccco1.Cc1ccn(C)n1.Cc1ccn[nH]1.Cc1ccnn1C.Cc1cn(C)nc1C.Cc1nccs1.Cc1noc(C)c1C
InChIInChI=1S/2C8H7N.2C8H10O.C7H11N.C7H8.C6H10N2.C6H9NO.2C5H8N2.C5H6O.C4H6N2.C4H5NS/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-3-5-8(6-7)9-2;1-2-9-8-6-4-3-5-7-8;1-3-8-5-4-7(2)6-8;1-7-5-3-2-4-6-7;1-5-4-8(3)7-6(5)2;1-4-5(2)7-8-6(4)3;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-4-2-3-5-6-4;1-4-5-2-3-6-4/h2*2-5H,1H3;3-6H,1-2H3;3-7H,2H2,1H3;4-6H,3H2,1-2H3;2-6H,1H3;4H,1-3H3;1-3H3;2*3-4H,1-2H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3
InChIKeyLVZBWYPJJJJGRU-UHFFFAOYSA-N
MW1356.88 g/mol
LogP19.49
Rot. Bonds4

About 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole

1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole (PubChem CID 159472494) has the molecular formula C81H105N13O4S and a molecular weight of 1356.88 g/mol. Its IUPAC name is 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole.

Molecular Properties

Compound Name1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole
PubChem CID159472494
Molecular FormulaC81H105N13O4S
Molecular Weight1356.88 g/mol
Exact Mass1355.81
IUPAC Name1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole
SMILESCCOc1ccccc1.CCn1ccc(C)c1.COc1cccc(C)c1.Cc1ccc(C#N)cc1.Cc1cccc(C#N)c1.Cc1ccccc1.Cc1ccco1.Cc1ccn(C)n1.Cc1ccn[nH]1.Cc1ccnn1C.Cc1cn(C)nc1C.Cc1nccs1.Cc1noc(C)c1C
InChIInChI=1S/2C8H7N.2C8H10O.C7H11N.C7H8.C6H10N2.C6H9NO.2C5H8N2.C5H6O.C4H6N2.C4H5NS/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-3-5-8(6-7)9-2;1-2-9-8-6-4-3-5-7-8;1-3-8-5-4-7(2)6-8;1-7-5-3-2-4-6-7;1-5-4-8(3)7-6(5)2;1-4-5(2)7-8-6(4)3;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-4-2-3-5-6-4;1-4-5-2-3-6-4/h2*2-5H,1H3;3-6H,1-2H3;3-7H,2H2,1H3;4-6H,3H2,1-2H3;2-6H,1H3;4H,1-3H3;1-3H3;2*3-4H,1-2H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3
InChIKeyLVZBWYPJJJJGRU-UHFFFAOYSA-N
XLogP19.49
TPSA205.17 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.88
LogP ≤ 519.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole?
The IUPAC name of 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole (CID 159472494) is 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole.
What is the SMILES notation for 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole?
The canonical SMILES for 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole is CCOc1ccccc1.CCn1ccc(C)c1.COc1cccc(C)c1.Cc1ccc(C#N)cc1.Cc1cccc(C#N)c1.Cc1ccccc1.Cc1ccco1.Cc1ccn(C)n1.Cc1ccn[nH]1.Cc1ccnn1C.Cc1cn(C)nc1C.Cc1nccs1.Cc1noc(C)c1C.
What is the InChIKey of 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole?
The InChIKey is LVZBWYPJJJJGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N.2C8H10O.C7H11N.C7H8.C6H10N2.C6H9NO.2C5H8N2.C5H6O.C4H6N2.C4H5NS/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-3-5-8(6-7)9-2;1-2-9-8-6-4-3-5-7-8;1-3-8-5-4-7(2)6-8;1-7-5-3-2-4-6-7;1-5-4-8(3)7-6(5)2;1-4-5(2)7-8-6(4)3;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-4-2-3-5-6-4;1-4-5-2-3-6-4/h2*2-5H,1H3;3-6H,1-2H3;3-7H,2H2,1H3;4-6H,3H2,1-2H3;2-6H,1H3;4H,1-3H3;1-3H3;2*3-4H,1-2H3;2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3.
What are the key properties of 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole?
1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole has a molecular weight of 1356.88 g/mol, XLogP of 19.49, 4 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethoxybenzene;1-ethyl-3-methylpyrrole;1-methoxy-3-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylfuran;5-methyl-1H-pyrazole;2-methyl-1,3-thiazole;toluene;3,4,5-trimethyl-1,2-oxazole;1,3,4-trimethylpyrazole is sourced from PubChem (CID 159472494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).