4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
C60H64Cl6N14O6 — CID 159716986
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1ccn(-c2cc(C)cc(Cl)n2)n1.CCOC(=O)c1ccn[nH]1.Cc1cc(Cl)nc(-n2ccc(C(C)(C)O)n2)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(C)(C)O)n2)c1.Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4O.C12H12ClN3O2.C12H14ClN3O.C6H5Cl2N.C6H6ClN.C6H8N2O2/c1-12-10-16(20-14-6-4-13(19)5-7-14)21-17(11-12)23-9-8-15(22-23)18(2,3)24;1-3-18-12(17)9-4-5-16(15-9)11-7-8(2)6-10(13)14-11;1-8-6-10(13)14-11(7-8)16-5-4-9(15-16)12(2,3)17;1-4-2-5(7)9-6(8)3-4;7-5-1-3-6(8)4-2-5;1-2-10-6(9)5-3-4-7-8-5/h4-11,24H,1-3H3,(H,20,21);4-7H,3H2,1-2H3;4-7,17H,1-3H3;2-3H,1H3;1-4H,8H2;3-4H,2H2,1H3,(H,7,8)
InChIKeyMZOCXIBQPSCWIC-UHFFFAOYSA-N
MW1289.98 g/mol
LogP14.27
Rot. Bonds11
About 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (PubChem CID 159716986) has the molecular formula C60H64Cl6N14O6 and a molecular weight of 1289.98 g/mol. Its IUPAC name is 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.
Molecular Properties
| Compound Name | 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate |
|---|---|
| PubChem CID | 159716986 |
| Molecular Formula | C60H64Cl6N14O6 |
| Molecular Weight | 1289.98 g/mol |
| Exact Mass | 1286.33 |
| IUPAC Name | 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate |
| SMILES | CCOC(=O)c1ccn(-c2cc(C)cc(Cl)n2)n1.CCOC(=O)c1ccn[nH]1.Cc1cc(Cl)nc(-n2ccc(C(C)(C)O)n2)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(C)(C)O)n2)c1.Nc1ccc(Cl)cc1 |
| InChI | InChI=1S/C18H19ClN4O.C12H12ClN3O2.C12H14ClN3O.C6H5Cl2N.C6H6ClN.C6H8N2O2/c1-12-10-16(20-14-6-4-13(19)5-7-14)21-17(11-12)23-9-8-15(22-23)18(2,3)24;1-3-18-12(17)9-4-5-16(15-9)11-7-8(2)6-10(13)14-11;1-8-6-10(13)14-11(7-8)16-5-4-9(15-16)12(2,3)17;1-4-2-5(7)9-6(8)3-4;7-5-1-3-6(8)4-2-5;1-2-10-6(9)5-3-4-7-8-5/h4-11,24H,1-3H3,(H,20,21);4-7H,3H2,1-2H3;4-7,17H,1-3H3;2-3H,1H3;1-4H,8H2;3-4H,2H2,1H3,(H,7,8) |
| InChIKey | MZOCXIBQPSCWIC-UHFFFAOYSA-N |
| XLogP | 14.27 |
| TPSA | 264.81 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 86 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1289.98 |
| LogP ≤ 5 | 14.27 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The IUPAC name of 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (CID 159716986) is 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is CCOC(=O)c1ccn(-c2cc(C)cc(Cl)n2)n1.CCOC(=O)c1ccn[nH]1.Cc1cc(Cl)nc(-n2ccc(C(C)(C)O)n2)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(C)(C)O)n2)c1.Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The InChIKey is MZOCXIBQPSCWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O.C12H12ClN3O2.C12H14ClN3O.C6H5Cl2N.C6H6ClN.C6H8N2O2/c1-12-10-16(20-14-6-4-13(19)5-7-14)21-17(11-12)23-9-8-15(22-23)18(2,3)24;1-3-18-12(17)9-4-5-16(15-9)11-7-8(2)6-10(13)14-11;1-8-6-10(13)14-11(7-8)16-5-4-9(15-16)12(2,3)17;1-4-2-5(7)9-6(8)3-4;7-5-1-3-6(8)4-2-5;1-2-10-6(9)5-3-4-7-8-5/h4-11,24H,1-3H3,(H,20,21);4-7H,3H2,1-2H3;4-7,17H,1-3H3;2-3H,1H3;1-4H,8H2;3-4H,2H2,1H3,(H,7,8).
What are the key properties of 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate has a molecular weight of 1289.98 g/mol, XLogP of 14.27, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;2-[1-[6-(4-chloroanilino)-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;ethyl 1-(6-chloro-4-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 159716986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159716986 — identifiers, structure, computed properties (public domain)
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