About [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
[4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 4993768) has the molecular formula C27H21ClN4OS
and a molecular weight of 485.01 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone |
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| PubChem CID | 4993768 |
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| Molecular Formula | C27H21ClN4OS |
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| Molecular Weight | 485.01 g/mol |
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| Exact Mass | 484.11 |
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| IUPAC Name | [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone |
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| SMILES | CC1=C(C(=O)c2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 |
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| InChI | InChI=1S/C27H21ClN4OS/c1-17-23(26(33)19-8-4-2-5-9-19)25(30-27(34)29-17)22-16-32(21-10-6-3-7-11-21)31-24(22)18-12-14-20(28)15-13-18/h2-16,25H,1H3,(H2,29,30,34) |
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| InChIKey | DYYDPSPVXICAAE-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 58.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.01 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 4993768) is [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1.
What is the InChIKey of [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is DYYDPSPVXICAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4OS/c1-17-23(26(33)19-8-4-2-5-9-19)25(30-27(34)29-17)22-16-32(21-10-6-3-7-11-21)31-24(22)18-12-14-20(28)15-13-18/h2-16,25H,1H3,(H2,29,30,34).
What are the key properties of [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 485.01 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 4993768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).