(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine

C164H198F3N16O11S2- — CID 161289807

About (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine

(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine (PubChem CID 161289807) has the molecular formula C164H198F3N16O11S2- and a molecular weight of 2690.62 g/mol. Its IUPAC name is (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine.

Molecular Properties

• Compound Name: (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine
• PubChem CID: 161289807
• Molecular Formula: C164H198F3N16O11S2-
• Molecular Weight: 2690.62 g/mol
• Exact Mass: 2688.48
• IUPAC Name: (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine
• SMILES: CC(=O)Nc1ccc(/C=C/C(C)C)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)/C=C/c1ccccc1S(C)(=O)=O.CC(C)C(=O)Cc1cccc(-n2ccnc2)c1.CC(C)C(=O)Cc1cccc(OC(F)(F)F)c1.CC(C)c1cccc2[nH]ncc12.CC(C)c1ccccc1OCc1ccccc1.CC(C)c1cn(C)c2cc(C#N)ccc12.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccn2)c1.CCc1nn([C@@H](C)CC#N)c2ccc(C(C)C)cc12.COc1ccc(/C=C/C(C)C)cc1.Cc1c(C(C)C)oc2ccccc12
• InChI: InChI=1S/C16H21N3.C16H18O.C14H16N2O.C13H14N2.C13H17NO.C12H13F3O2.C12H14N2.C12H16O2S.C12H14O.C12H16O.C11H13N3.C11H15NO2S.C10H12N2/c1-5-15-14-10-13(11(2)3)6-7-16(14)19(18-15)12(4)8-9-17;1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14;1-11(2)14(17)9-12-4-3-5-13(8-12)16-7-6-15-10-16;1-9(2)12-8-15(3)13-6-10(7-14)4-5-11(12)13;1-10(2)4-5-12-6-8-13(9-7-12)14-11(3)15;1-8(2)11(16)7-9-4-3-5-10(6-9)17-12(13,14)15;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-10(2)8-9-11-6-4-5-7-12(11)15(3,13)14;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-7(2)8-4-3-5-10-9(8)6-11-12-10/h6-7,10-12H,5,8H2,1-4H3;3-11,13H,12H2,1-2H3;3-8,10-11H,9H2,1-2H3;4-6,8-9H,1-3H3;4-10H,1-3H3,(H,14,15);3-6,8H,7H2,1-2H3;3-10H,1-2H3;4-10H,1-3H3;4-8H,1-3H3;4-10H,1-3H3;3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-7H,1-2H3,(H,11,12)/p-1/b;;;;5-4+;;;9-8+;;5-4+;;7-6+;/t12-;;;;;;;;;;;;/m0............/s1
• InChIKey: NGWYFFGJPVYHNC-MQKIDPDASA-M
• XLogP: 41.69
• TPSA: 355.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2690.62
LogP ≤ 5	41.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine?

The IUPAC name of (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine (CID 161289807) is (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine.

What is the SMILES notation for (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine?

The canonical SMILES for (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine is CC(=O)Nc1ccc(/C=C/C(C)C)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)/C=C/c1ccccc1S(C)(=O)=O.CC(C)C(=O)Cc1cccc(-n2ccnc2)c1.CC(C)C(=O)Cc1cccc(OC(F)(F)F)c1.CC(C)c1cccc2[nH]ncc12.CC(C)c1ccccc1OCc1ccccc1.CC(C)c1cn(C)c2cc(C#N)ccc12.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccn2)c1.CCc1nn([C@@H](C)CC#N)c2ccc(C(C)C)cc12.COc1ccc(/C=C/C(C)C)cc1.Cc1c(C(C)C)oc2ccccc12.

What is the InChIKey of (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine?

The InChIKey is NGWYFFGJPVYHNC-MQKIDPDASA-M. The full InChI is InChI=1S/C16H21N3.C16H18O.C14H16N2O.C13H14N2.C13H17NO.C12H13F3O2.C12H14N2.C12H16O2S.C12H14O.C12H16O.C11H13N3.C11H15NO2S.C10H12N2/c1-5-15-14-10-13(11(2)3)6-7-16(14)19(18-15)12(4)8-9-17;1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14;1-11(2)14(17)9-12-4-3-5-13(8-12)16-7-6-15-10-16;1-9(2)12-8-15(3)13-6-10(7-14)4-5-11(12)13;1-10(2)4-5-12-6-8-13(9-7-12)14-11(3)15;1-8(2)11(16)7-9-4-3-5-10(6-9)17-12(13,14)15;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-10(2)8-9-11-6-4-5-7-12(11)15(3,13)14;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-7(2)8-4-3-5-10-9(8)6-11-12-10/h6-7,10-12H,5,8H2,1-4H3;3-11,13H,12H2,1-2H3;3-8,10-11H,9H2,1-2H3;4-6,8-9H,1-3H3;4-10H,1-3H3,(H,14,15);3-6,8H,7H2,1-2H3;3-10H,1-2H3;4-10H,1-3H3;4-8H,1-3H3;4-10H,1-3H3;3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-7H,1-2H3,(H,11,12)/p-1/b;;;;5-4+;;;9-8+;;5-4+;;7-6+;/t12-;;;;;;;;;;;;/m0............/s1.

What are the key properties of (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine?

(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine has a molecular weight of 2690.62 g/mol, XLogP of 41.69, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine is sourced from PubChem (CID 161289807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).