About [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308414) has the molecular formula C28H28N4O6S
and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308414 |
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| Molecular Formula | C28H28N4O6S |
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| Molecular Weight | 548.62 g/mol |
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| Exact Mass | 548.17 |
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| IUPAC Name | [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c([N+](=O)[O-])c1N=S1(=O)CCCCC1 |
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| InChI | InChI=1S/C28H28N4O6S/c1-31-28(38-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-29-31)27(33)22-12-13-24(37-2)25(26(22)32(34)35)30-39(36)14-6-3-7-15-39/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3 |
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| InChIKey | KQGFKCAIUVYFAV-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 125.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.62 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308414) is [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c([N+](=O)[O-])c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is KQGFKCAIUVYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-31-28(38-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-29-31)27(33)22-12-13-24(37-2)25(26(22)32(34)35)30-39(36)14-6-3-7-15-39/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.
What are the key properties of [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 548.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).