About 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4239023) has the molecular formula C31H23N5O2S
and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| PubChem CID | 4239023 |
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| Molecular Formula | C31H23N5O2S |
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| Molecular Weight | 529.63 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| SMILES | COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1 |
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| InChI | InChI=1S/C31H23N5O2S/c1-38-23-16-14-21(15-17-23)28-26(19-35(34-28)22-10-3-2-4-11-22)29-33-30(37)25(18-32)31(39)36(29)27-13-7-9-20-8-5-6-12-24(20)27/h2-17,19,29,39H,1H3,(H,33,37) |
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| InChIKey | UICZFDLCYHCTHF-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 83.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 529.63 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 4239023) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is UICZFDLCYHCTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2S/c1-38-23-16-14-21(15-17-23)28-26(19-35(34-28)22-10-3-2-4-11-22)29-33-30(37)25(18-32)31(39)36(29)27-13-7-9-20-8-5-6-12-24(20)27/h2-17,19,29,39H,1H3,(H,33,37).
What are the key properties of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 529.63 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).