2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene
C141H211F2N7O7S — CID 157145521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene
SMILESCC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(F)c1.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C
InChIInChI=1S/C13H20N2.C13H21N.C12H15N3.C12H17NO2.C11H15F.C11H22O2.2C11H16O.C11H16.C10H14O.C10H18.C9H11F.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)11-9(3)6-5-7-10(11)4;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;8H,1-7H3;5-8H,1-4H3;4-10H,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyAKQRAAWFEYIUSL-UHFFFAOYSA-N
MW2186.34 g/mol
LogP39.95
Rot. Bonds27
About 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene
2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene (PubChem CID 157145521) has the molecular formula C141H211F2N7O7S and a molecular weight of 2186.34 g/mol. Its IUPAC name is 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene.
Molecular Properties
| Compound Name | 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene |
|---|---|
| PubChem CID | 157145521 |
| Molecular Formula | C141H211F2N7O7S |
| Molecular Weight | 2186.34 g/mol |
| Exact Mass | 2184.61 |
| IUPAC Name | 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene |
| SMILES | CC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(F)c1.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C |
| InChI | InChI=1S/C13H20N2.C13H21N.C12H15N3.C12H17NO2.C11H15F.C11H22O2.2C11H16O.C11H16.C10H14O.C10H18.C9H11F.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)11-9(3)6-5-7-10(11)4;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;8H,1-7H3;5-8H,1-4H3;4-10H,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3 |
| InChIKey | AKQRAAWFEYIUSL-UHFFFAOYSA-N |
| XLogP | 39.95 |
| TPSA | 143.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.34 |
| LogP ≤ 5 | 39.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene?
The IUPAC name of 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene (CID 157145521) is 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene.
What is the SMILES notation for 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene?
The canonical SMILES for 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene is CC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(F)c1.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C.
What is the InChIKey of 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene?
The InChIKey is AKQRAAWFEYIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C13H21N.C12H15N3.C12H17NO2.C11H15F.C11H22O2.2C11H16O.C11H16.C10H14O.C10H18.C9H11F.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)11-9(3)6-5-7-10(11)4;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;8H,1-7H3;5-8H,1-4H3;4-10H,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene?
2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene has a molecular weight of 2186.34 g/mol, XLogP of 39.95, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene is sourced from PubChem (CID 157145521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157145521 — identifiers, structure, computed properties (public domain)
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