About lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 122445427) has the molecular formula C22H21LiN8O4
and a molecular weight of 468.40 g/mol. Its IUPAC name is lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
Molecular Properties
| Compound Name | lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate |
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| PubChem CID | 122445427 |
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| Molecular Formula | C22H21LiN8O4 |
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| Molecular Weight | 468.40 g/mol |
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| Exact Mass | 468.18 |
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| IUPAC Name | lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate |
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| SMILES | Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cnn(CCN)c4)ccc3=O)c2)c(C(=O)[O-])n1.[Li+] |
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| InChI | InChI=1S/C22H22N8O4.Li/c1-28-13-18(20(27-28)22(33)34)25-21(32)15-4-2-3-14(9-15)11-30-19(31)6-5-17(26-30)16-10-24-29(12-16)8-7-23;/h2-6,9-10,12-13H,7-8,11,23H2,1H3,(H,25,32)(H,33,34);/q;+1/p-1 |
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| InChIKey | NAKIRPVMWZSCAR-UHFFFAOYSA-M |
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| XLogP | -3.53 |
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| TPSA | 165.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.40 |
| LogP ≤ 5 | -3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 122445427) is lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cnn(CCN)c4)ccc3=O)c2)c(C(=O)[O-])n1.[Li+].
What is the InChIKey of lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is NAKIRPVMWZSCAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N8O4.Li/c1-28-13-18(20(27-28)22(33)34)25-21(32)15-4-2-3-14(9-15)11-30-19(31)6-5-17(26-30)16-10-24-29(12-16)8-7-23;/h2-6,9-10,12-13H,7-8,11,23H2,1H3,(H,25,32)(H,33,34);/q;+1/p-1.
What are the key properties of lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 468.40 g/mol, XLogP of -3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122445427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).