2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate
C41H32Cl2N8O6 — CID 159401763
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate
SMILESCOC(=O)CNc1c(C#N)c(C(=O)c2ccc(C)cc2)nn1-c1ccc(Cl)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCC(=O)O)c2C#N)cc1
InChIInChI=1S/C21H17ClN4O3.C20H15ClN4O3/c1-13-3-5-14(6-4-13)20(28)19-17(11-23)21(24-12-18(27)29-2)26(25-19)16-9-7-15(22)8-10-16;1-12-2-4-13(5-3-12)19(28)18-16(10-22)20(23-11-17(26)27)25(24-18)15-8-6-14(21)7-9-15/h3-10,24H,12H2,1-2H3;2-9,23H,11H2,1H3,(H,26,27)
InChIKeyLNKVBEXXGSEQFD-UHFFFAOYSA-N
MW803.66 g/mol
LogP6.95
Rot. Bonds12
About 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate
2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate (PubChem CID 159401763) has the molecular formula C41H32Cl2N8O6 and a molecular weight of 803.66 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate.
Molecular Properties
| Compound Name | 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate |
|---|---|
| PubChem CID | 159401763 |
| Molecular Formula | C41H32Cl2N8O6 |
| Molecular Weight | 803.66 g/mol |
| Exact Mass | 802.18 |
| IUPAC Name | 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate |
| SMILES | COC(=O)CNc1c(C#N)c(C(=O)c2ccc(C)cc2)nn1-c1ccc(Cl)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCC(=O)O)c2C#N)cc1 |
| InChI | InChI=1S/C21H17ClN4O3.C20H15ClN4O3/c1-13-3-5-14(6-4-13)20(28)19-17(11-23)21(24-12-18(27)29-2)26(25-19)16-9-7-15(22)8-10-16;1-12-2-4-13(5-3-12)19(28)18-16(10-22)20(23-11-17(26)27)25(24-18)15-8-6-14(21)7-9-15/h3-10,24H,12H2,1-2H3;2-9,23H,11H2,1H3,(H,26,27) |
| InChIKey | LNKVBEXXGSEQFD-UHFFFAOYSA-N |
| XLogP | 6.95 |
| TPSA | 205.02 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 803.66 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate?
The IUPAC name of 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate (CID 159401763) is 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate is COC(=O)CNc1c(C#N)c(C(=O)c2ccc(C)cc2)nn1-c1ccc(Cl)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCC(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate?
The InChIKey is LNKVBEXXGSEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3.C20H15ClN4O3/c1-13-3-5-14(6-4-13)20(28)19-17(11-23)21(24-12-18(27)29-2)26(25-19)16-9-7-15(22)8-10-16;1-12-2-4-13(5-3-12)19(28)18-16(10-22)20(23-11-17(26)27)25(24-18)15-8-6-14(21)7-9-15/h3-10,24H,12H2,1-2H3;2-9,23H,11H2,1H3,(H,26,27).
What are the key properties of 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate?
2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate has a molecular weight of 803.66 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetic acid;methyl 2-[[1-(4-chlorophenyl)-4-cyano-3-(4-methylbenzoyl)pyrazol-5-yl]amino]acetate is sourced from PubChem (CID 159401763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159401763 — identifiers, structure, computed properties (public domain)
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