1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline

C175H199Cl3F2N8O16S3 — CID 159172097

About 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline

1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline (PubChem CID 159172097) has the molecular formula C175H199Cl3F2N8O16S3 and a molecular weight of 2911.11 g/mol. Its IUPAC name is 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline.

Molecular Properties

• Compound Name: 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline
• PubChem CID: 159172097
• Molecular Formula: C175H199Cl3F2N8O16S3
• Molecular Weight: 2911.11 g/mol
• Exact Mass: 2907.32
• IUPAC Name: 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline
• SMILES: CCCOc1cccc(C)c1.CCOc1cccc(C)c1.COc1ccc(C)cc1Cl.COc1ncc(C)c(OC)n1.Cc1cc2ccccc2s1.Cc1ccc(Cl)s1.Cc1ccc(F)nc1.Cc1ccc(N(C)C)cc1.Cc1ccc(OC(C)C)c(F)c1.Cc1ccc(OCc2ccccc2)c(Cl)c1.Cc1ccc(OCc2ccccc2)cc1.Cc1ccc(Oc2ccccc2)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc2c(c1)OCCO2.Cc1cccc(OC(C)C)c1.Cc1cccc2c1oc1ccccc12.Cc1ccco1.Cc1cnn(C)c1.Cc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C14H13ClO.C14H14O.C13H10O.C13H12O.C11H12N2.C10H13FO.2C10H14O.C9H13N.C9H10O2.C9H12O.C9H8S.C8H9ClO.C8H10O2S.C7H10N2O2.C6H6FN.C5H5ClS.C5H8N2.C5H6O/c1-11-7-8-14(13(15)9-11)16-10-12-5-3-2-4-6-12;1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-7(2)12-10-5-4-8(3)6-9(10)11;1-8(2)11-10-6-4-5-9(3)7-10;1-3-7-11-10-6-4-5-9(2)8-10;1-8-4-6-9(7-5-8)10(2)3;1-7-2-3-8-9(6-7)11-5-4-10-8;1-3-10-9-6-4-5-8(2)7-9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-3-4-8(10-2)7(9)5-6;1-7-3-5-8(6-4-7)11(2,9)10;1-5-4-8-7(11-3)9-6(5)10-2;1-5-2-3-6(7)8-4-5;1-4-2-3-5(6)7-4;1-5-3-6-7(2)4-5;1-5-3-2-4-6-5/h2-9H,10H2,1H3;2-10H,11H2,1H3;2-8H,1H3;2-10H,1H3;2-8H,9H2,1H3;4-7H,1-3H3;4-8H,1-3H3;4-6,8H,3,7H2,1-2H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;4-7H,3H2,1-2H3;2-6H,1H3;3-5H,1-2H3;3-6H,1-2H3;4H,1-3H3;2-4H,1H3;2-3H,1H3;3-4H,1-2H3;2-4H,1H3
• InChIKey: KLUXUUUUDGTLLT-UHFFFAOYSA-N
• XLogP: 47.05
• TPSA: 248.73 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2911.11
LogP ≤ 5	47.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline?

The IUPAC name of 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline (CID 159172097) is 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline.

What is the SMILES notation for 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline?

The canonical SMILES for 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline is CCCOc1cccc(C)c1.CCOc1cccc(C)c1.COc1ccc(C)cc1Cl.COc1ncc(C)c(OC)n1.Cc1cc2ccccc2s1.Cc1ccc(Cl)s1.Cc1ccc(F)nc1.Cc1ccc(N(C)C)cc1.Cc1ccc(OC(C)C)c(F)c1.Cc1ccc(OCc2ccccc2)c(Cl)c1.Cc1ccc(OCc2ccccc2)cc1.Cc1ccc(Oc2ccccc2)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc2c(c1)OCCO2.Cc1cccc(OC(C)C)c1.Cc1cccc2c1oc1ccccc12.Cc1ccco1.Cc1cnn(C)c1.Cc1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline?

The InChIKey is KLUXUUUUDGTLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO.C14H14O.C13H10O.C13H12O.C11H12N2.C10H13FO.2C10H14O.C9H13N.C9H10O2.C9H12O.C9H8S.C8H9ClO.C8H10O2S.C7H10N2O2.C6H6FN.C5H5ClS.C5H8N2.C5H6O/c1-11-7-8-14(13(15)9-11)16-10-12-5-3-2-4-6-12;1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-7(2)12-10-5-4-8(3)6-9(10)11;1-8(2)11-10-6-4-5-9(3)7-10;1-3-7-11-10-6-4-5-9(2)8-10;1-8-4-6-9(7-5-8)10(2)3;1-7-2-3-8-9(6-7)11-5-4-10-8;1-3-10-9-6-4-5-8(2)7-9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-3-4-8(10-2)7(9)5-6;1-7-3-5-8(6-4-7)11(2,9)10;1-5-4-8-7(11-3)9-6(5)10-2;1-5-2-3-6(7)8-4-5;1-4-2-3-5(6)7-4;1-5-3-6-7(2)4-5;1-5-3-2-4-6-5/h2-9H,10H2,1H3;2-10H,11H2,1H3;2-8H,1H3;2-10H,1H3;2-8H,9H2,1H3;4-7H,1-3H3;4-8H,1-3H3;4-6,8H,3,7H2,1-2H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;4-7H,3H2,1-2H3;2-6H,1H3;3-5H,1-2H3;3-6H,1-2H3;4H,1-3H3;2-4H,1H3;2-3H,1H3;3-4H,1-2H3;2-4H,1H3.

What are the key properties of 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline?

1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline has a molecular weight of 2911.11 g/mol, XLogP of 47.05, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-methylpyrazole;2-chloro-1-methoxy-4-methylbenzene;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-5-methylthiophene;2,4-dimethoxy-5-methylpyrimidine;1,4-dimethylpyrazole;1-ethoxy-3-methylbenzene;2-fluoro-4-methyl-1-propan-2-yloxybenzene;2-fluoro-5-methylpyridine;2-methyl-1-benzothiophene;4-methyldibenzofuran;6-methyl-2,3-dihydro-1,4-benzodioxine;2-methylfuran;1-methyl-4-methylsulfonylbenzene;1-methyl-4-phenoxybenzene;1-methyl-4-phenylmethoxybenzene;1-methyl-3-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;N,N,4-trimethylaniline is sourced from PubChem (CID 159172097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).