About N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (PubChem CID 127050971) has the molecular formula C20H25ClN6O2
and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.
Molecular Properties
| Compound Name | N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide |
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| PubChem CID | 127050971 |
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| Molecular Formula | C20H25ClN6O2 |
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| Molecular Weight | 416.91 g/mol |
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| Exact Mass | 416.17 |
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| IUPAC Name | N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide |
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| SMILES | CCN(C(=O)CO)C1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24) |
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| InChIKey | TYUIWCLYIDJSSB-UHFFFAOYSA-N |
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| XLogP | 1.80 |
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| TPSA | 104.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 416.91 |
| LogP ≤ 5 | 1.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (CID 127050971) is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The InChIKey is TYUIWCLYIDJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24).
What are the key properties of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 416.91 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 127050971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).