1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene

C186H214Cl2F3N17O13S2 — CID 159769974

About 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene

1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene (PubChem CID 159769974) has the molecular formula C186H214Cl2F3N17O13S2 and a molecular weight of 3087.90 g/mol. Its IUPAC name is 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene
• PubChem CID: 159769974
• Molecular Formula: C186H214Cl2F3N17O13S2
• Molecular Weight: 3087.90 g/mol
• Exact Mass: 3084.54
• IUPAC Name: 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene
• SMILES: CC(=O)c1ccc(C)cc1.CCc1[nH]nc2cc(C)ccc12.COc1cc(C)cc(OC)c1.COc1csc(C)c1.Cc1cc(CO)cs1.Cc1cc(O)ccc1Cl.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(O)c1.Cc1ccc(N)cc1.Cc1ccc(O)c(O)c1.Cc1ccc(OC(C)C)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OCc2ccccc2)cc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C14H14O.C11H12N2.C10H12N2.C10H11N.C10H14O.2C9H10N2.2C9H9N.C9H12O2.2C9H10O.C9H12.C8H7F3O.2C7H7ClO.C7H9N.C7H8O2.C6H8N2.2C6H8OS.C5H7N3/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-3-9-8-5-4-7(2)6-10(8)12-11-9;1-7-3-4-9-8(2)6-11-10(9)5-7;1-8(2)11-10-6-4-9(3)5-7-10;1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-4-8(10-2)6-9(5-7)11-3;1-7-2-3-9-8(6-7)4-5-10-9;1-7-3-5-9(6-4-7)8(2)10;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)12-8(9,10)11;1-5-4-6(9)2-3-7(5)8;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-2-3-6(8)7(9)4-5;1-5-3-7-6(2)8-4-5;1-5-3-6(7-2)4-8-5;1-5-2-6(3-7)4-8-5;1-4-2-7-5(6)8-3-4/h2-10H,11H2,1H3;2-8H,9H2,1H3;4-6H,3H2,1-2H3,(H,11,12);3-6,11H,1-2H3;4-8H,1-3H3;2*3-5H,1-2H3,(H,10,11);2*2-6,10H,1H3;4-6H,1-3H3;2-3,6H,4-5H2,1H3;3-6H,1-2H3;4-6H,1-3H3;2-5H,1H3;2*2-4,9H,1H3;2-5H,8H2,1H3;2-4,8-9H,1H3;2*3-4H,1-2H3;2,4,7H,3H2,1H3;2-3H,1H3,(H2,6,7,8)
• InChIKey: NFZJTQNEAFOYNW-UHFFFAOYSA-N
• XLogP: 47.54
• TPSA: 437.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3087.90
LogP ≤ 5	47.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene?

The IUPAC name of 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene (CID 159769974) is 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene.

What is the SMILES notation for 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene?

The canonical SMILES for 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene is CC(=O)c1ccc(C)cc1.CCc1[nH]nc2cc(C)ccc12.COc1cc(C)cc(OC)c1.COc1csc(C)c1.Cc1cc(CO)cs1.Cc1cc(O)ccc1Cl.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(O)c1.Cc1ccc(N)cc1.Cc1ccc(O)c(O)c1.Cc1ccc(OC(C)C)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OCc2ccccc2)cc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene?

The InChIKey is NFZJTQNEAFOYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C11H12N2.C10H12N2.C10H11N.C10H14O.2C9H10N2.2C9H9N.C9H12O2.2C9H10O.C9H12.C8H7F3O.2C7H7ClO.C7H9N.C7H8O2.C6H8N2.2C6H8OS.C5H7N3/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-3-9-8-5-4-7(2)6-10(8)12-11-9;1-7-3-4-9-8(2)6-11-10(9)5-7;1-8(2)11-10-6-4-9(3)5-7-10;1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-4-8(10-2)6-9(5-7)11-3;1-7-2-3-9-8(6-7)4-5-10-9;1-7-3-5-9(6-4-7)8(2)10;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)12-8(9,10)11;1-5-4-6(9)2-3-7(5)8;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-5-2-3-6(8)7(9)4-5;1-5-3-7-6(2)8-4-5;1-5-3-6(7-2)4-8-5;1-5-2-6(3-7)4-8-5;1-4-2-7-5(6)8-3-4/h2-10H,11H2,1H3;2-8H,9H2,1H3;4-6H,3H2,1-2H3,(H,11,12);3-6,11H,1-2H3;4-8H,1-3H3;2*3-5H,1-2H3,(H,10,11);2*2-6,10H,1H3;4-6H,1-3H3;2-3,6H,4-5H2,1H3;3-6H,1-2H3;4-6H,1-3H3;2-5H,1H3;2*2-4,9H,1H3;2-5H,8H2,1H3;2-4,8-9H,1H3;2*3-4H,1-2H3;2,4,7H,3H2,1H3;2-3H,1H3,(H2,6,7,8).

What are the key properties of 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene?

1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene has a molecular weight of 3087.90 g/mol, XLogP of 47.54, 14 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-methylpyrazole;2-chloro-5-methylphenol;4-chloro-3-methylphenol;1,3-dimethoxy-5-methylbenzene;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-2H-indazole;4-methoxy-2-methylthiophene;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;5-methylpyrimidin-2-amine;(5-methylthiophen-3-yl)methanol;1-methyl-4-(trifluoromethoxy)benzene;1,2,4-trimethylbenzene is sourced from PubChem (CID 159769974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).