N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
C96H92Cl6F10N24O9S4 — CID 158724053
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)C(C)S(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)C(C)S(C)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(C)C)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(F)(F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H21ClN4OS.C16H12ClF5N4O.C16H14ClF3N4OS.C16H15ClF2N4O.C15H15ClN4O3S.C15H15ClN4O2S/c1-5-9-22(17(24)10-16(25-4)13(2)3)15-12-23(21-18(15)19)14-7-6-8-20-11-14;1-2-8-25(13(27)5-6-15(18,19)16(20,21)22)12-10-26(24-14(12)17)11-4-3-7-23-9-11;1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11;1-3-9-22(14(24)6-7-16(2,18)19)13-11-23(21-15(13)17)12-5-4-8-20-10-12;1-4-8-19(15(21)11(2)24(3,22)23)13-10-20(18-14(13)16)12-6-5-7-17-9-12;1-4-8-19(15(21)11(2)23(3)22)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,6-8,11-13,16H,9-10H2,2-4H3;1,3-4,7,9-10H,5-6,8H2;1,4-6,9-10,13H,7-8H2,2H3;1,4-5,8,10-11H,6-7,9H2,2H3;1,5-7,9-11H,8H2,2-3H3;1,5-7,9-11H,8H2,2-3H3
InChIKeyIKGUITUZXCDOQO-UHFFFAOYSA-N
MW2256.92 g/mol
LogP17.40
Rot. Bonds35
About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide (PubChem CID 158724053) has the molecular formula C96H92Cl6F10N24O9S4 and a molecular weight of 2256.92 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide.
Molecular Properties
| Compound Name | N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide |
|---|---|
| PubChem CID | 158724053 |
| Molecular Formula | C96H92Cl6F10N24O9S4 |
| Molecular Weight | 2256.92 g/mol |
| Exact Mass | 2252.43 |
| IUPAC Name | N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide |
| SMILES | C#CCN(C(=O)C(C)S(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)C(C)S(C)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(C)C)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(F)(F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl |
| InChI | InChI=1S/C18H21ClN4OS.C16H12ClF5N4O.C16H14ClF3N4OS.C16H15ClF2N4O.C15H15ClN4O3S.C15H15ClN4O2S/c1-5-9-22(17(24)10-16(25-4)13(2)3)15-12-23(21-18(15)19)14-7-6-8-20-11-14;1-2-8-25(13(27)5-6-15(18,19)16(20,21)22)12-10-26(24-14(12)17)11-4-3-7-23-9-11;1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11;1-3-9-22(14(24)6-7-16(2,18)19)13-11-23(21-15(13)17)12-5-4-8-20-10-12;1-4-8-19(15(21)11(2)24(3,22)23)13-10-20(18-14(13)16)12-6-5-7-17-9-12;1-4-8-19(15(21)11(2)23(3)22)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,6-8,11-13,16H,9-10H2,2-4H3;1,3-4,7,9-10H,5-6,8H2;1,4-6,9-10,13H,7-8H2,2H3;1,4-5,8,10-11H,6-7,9H2,2H3;1,5-7,9-11H,8H2,2-3H3;1,5-7,9-11H,8H2,2-3H3 |
| InChIKey | IKGUITUZXCDOQO-UHFFFAOYSA-N |
| XLogP | 17.40 |
| TPSA | 357.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2256.92 |
| LogP ≤ 5 | 17.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide (CID 158724053) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide is C#CCN(C(=O)C(C)S(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)C(C)S(C)=O)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(C)C)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl.C#CCN(C(=O)CCC(F)(F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The InChIKey is IKGUITUZXCDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS.C16H12ClF5N4O.C16H14ClF3N4OS.C16H15ClF2N4O.C15H15ClN4O3S.C15H15ClN4O2S/c1-5-9-22(17(24)10-16(25-4)13(2)3)15-12-23(21-18(15)19)14-7-6-8-20-11-14;1-2-8-25(13(27)5-6-15(18,19)16(20,21)22)12-10-26(24-14(12)17)11-4-3-7-23-9-11;1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11;1-3-9-22(14(24)6-7-16(2,18)19)13-11-23(21-15(13)17)12-5-4-8-20-10-12;1-4-8-19(15(21)11(2)24(3,22)23)13-10-20(18-14(13)16)12-6-5-7-17-9-12;1-4-8-19(15(21)11(2)23(3)22)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,6-8,11-13,16H,9-10H2,2-4H3;1,3-4,7,9-10H,5-6,8H2;1,4-6,9-10,13H,7-8H2,2H3;1,4-5,8,10-11H,6-7,9H2,2H3;1,5-7,9-11H,8H2,2-3H3;1,5-7,9-11H,8H2,2-3H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide has a molecular weight of 2256.92 g/mol, XLogP of 17.40, 35 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4-difluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methyl-3-methylsulfanyl-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfinyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,5,5,5-pentafluoro-N-prop-2-ynylpentanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 158724053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158724053 — identifiers, structure, computed properties (public domain)
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