Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
C52H56Cl2F3N9O10S3 — CID 158862502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
SMILESC.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl
InChIInChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H
InChIKeySKCIOXGZQPVVOO-UHFFFAOYSA-N
MW1191.17 g/mol
LogP10.88
Rot. Bonds15
About Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride (PubChem CID 158862502) has the molecular formula C52H56Cl2F3N9O10S3 and a molecular weight of 1191.17 g/mol. Its IUPAC name is ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride.
Molecular Properties
| Compound Name | Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride |
|---|---|
| PubChem CID | 158862502 |
| Molecular Formula | C52H56Cl2F3N9O10S3 |
| Molecular Weight | 1191.17 g/mol |
| Exact Mass | 1189.26 |
| IUPAC Name | ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride |
| SMILES | C.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl |
| InChI | InChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H |
| InChIKey | SKCIOXGZQPVVOO-UHFFFAOYSA-N |
| XLogP | 10.88 |
| TPSA | 228.39 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1191.17 |
| LogP ≤ 5 | 10.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The IUPAC name of Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride (CID 158862502) is ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride.
What is the SMILES notation for Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The canonical SMILES for Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride is C.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl.
What is the InChIKey of Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The InChIKey is SKCIOXGZQPVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H.
What are the key properties of Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride has a molecular weight of 1191.17 g/mol, XLogP of 10.88, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride is sourced from PubChem (CID 158862502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158862502 — identifiers, structure, computed properties (public domain)
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