About 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid
2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid (PubChem CID 135699057) has the molecular formula C20H16N4O5
and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid |
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| PubChem CID | 135699057 |
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| Molecular Formula | C20H16N4O5 |
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| Molecular Weight | 392.37 g/mol |
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| Exact Mass | 392.11 |
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| IUPAC Name | 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid |
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| SMILES | CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)c(C#N)c(=O)n(CC(=O)O)c1O |
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| InChI | InChI=1S/C20H16N4O5/c1-11-14(18(27)23(10-17(25)26)19(28)16(11)9-21)8-15-12(2)22-24(20(15)29)13-6-4-3-5-7-13/h3-8,27H,10H2,1-2H3,(H,25,26)/b15-8- |
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| InChIKey | AMGOIPFFCDTKNM-NVNXTCNLSA-N |
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| XLogP | 1.62 |
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| TPSA | 135.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 392.37 |
| LogP ≤ 5 | 1.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid (CID 135699057) is 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid is CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)c(C#N)c(=O)n(CC(=O)O)c1O.
What is the InChIKey of 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid?
The InChIKey is AMGOIPFFCDTKNM-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-11-14(18(27)23(10-17(25)26)19(28)16(11)9-21)8-15-12(2)22-24(20(15)29)13-6-4-3-5-7-13/h3-8,27H,10H2,1-2H3,(H,25,26)/b15-8-.
What are the key properties of 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid?
2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid has a molecular weight of 392.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 135699057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).