4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
C115H129F2N17O3 — CID 161427915
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
SMILESCC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyVXPQTIZBFULBLM-UHFFFAOYSA-N
MW1835.41 g/mol
LogP27.88
Rot. Bonds16
About 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (PubChem CID 161427915) has the molecular formula C115H129F2N17O3 and a molecular weight of 1835.41 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.
Molecular Properties
| Compound Name | 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine |
|---|---|
| PubChem CID | 161427915 |
| Molecular Formula | C115H129F2N17O3 |
| Molecular Weight | 1835.41 g/mol |
| Exact Mass | 1834.04 |
| IUPAC Name | 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine |
| SMILES | CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1 |
| InChI | InChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3 |
| InChIKey | VXPQTIZBFULBLM-UHFFFAOYSA-N |
| XLogP | 27.88 |
| TPSA | 212.66 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1835.41 |
| LogP ≤ 5 | 27.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The IUPAC name of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (CID 161427915) is 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The InChIKey is VXPQTIZBFULBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine has a molecular weight of 1835.41 g/mol, XLogP of 27.88, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 161427915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 161427915 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.