About 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile
1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile (PubChem CID 10875194) has the molecular formula C32H22N6OS
and a molecular weight of 538.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile |
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| PubChem CID | 10875194 |
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| Molecular Formula | C32H22N6OS |
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| Molecular Weight | 538.64 g/mol |
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| Exact Mass | 538.16 |
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| IUPAC Name | 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile |
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| SMILES | Cc1ccc(-n2nc(C(=O)c3nn(-c4ccccc4)/c(=N/c4ccccc4)s3)c(C#N)c2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C32H22N6OS/c1-22-17-19-26(20-18-22)37-29(23-11-5-2-6-12-23)27(21-33)28(35-37)30(39)31-36-38(25-15-9-4-10-16-25)32(40-31)34-24-13-7-3-8-14-24/h2-20H,1H3/b34-32- |
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| InChIKey | SKNVPIQXIPQGTP-YJKCNMNRSA-N |
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| XLogP | 6.43 |
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| TPSA | 88.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.64 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile (CID 10875194) is 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile is Cc1ccc(-n2nc(C(=O)c3nn(-c4ccccc4)/c(=N/c4ccccc4)s3)c(C#N)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile?
The InChIKey is SKNVPIQXIPQGTP-YJKCNMNRSA-N. The full InChI is InChI=1S/C32H22N6OS/c1-22-17-19-26(20-18-22)37-29(23-11-5-2-6-12-23)27(21-33)28(35-37)30(39)31-36-38(25-15-9-4-10-16-25)32(40-31)34-24-13-7-3-8-14-24/h2-20H,1H3/b34-32-.
What are the key properties of 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile?
1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile has a molecular weight of 538.64 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-phenyl-3-(4-phenyl-5-phenylimino-1,3,4-thiadiazole-2-carbonyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).