5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
C43H38ClN9O — CID 159430793
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1
InChIInChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23)
InChIKeyLQYONMCGSBVECU-UHFFFAOYSA-N
MW732.29 g/mol
LogP8.99
Rot. Bonds12
About 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 159430793) has the molecular formula C43H38ClN9O and a molecular weight of 732.29 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile |
|---|---|
| PubChem CID | 159430793 |
| Molecular Formula | C43H38ClN9O |
| Molecular Weight | 732.29 g/mol |
| Exact Mass | 731.29 |
| IUPAC Name | 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile |
| SMILES | Cc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1 |
| InChI | InChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23) |
| InChIKey | LQYONMCGSBVECU-UHFFFAOYSA-N |
| XLogP | 8.99 |
| TPSA | 151.98 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 732.29 |
| LogP ≤ 5 | 8.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile (CID 159430793) is 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile is Cc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is LQYONMCGSBVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 732.29 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159430793 — identifiers, structure, computed properties (public domain)
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