About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 11634798) has the molecular formula C21H16ClF3N8O2
and a molecular weight of 504.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| PubChem CID | 11634798 |
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| Molecular Formula | C21H16ClF3N8O2 |
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| Molecular Weight | 504.86 g/mol |
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| Exact Mass | 504.10 |
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| IUPAC Name | 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| SMILES | Cc1nnn(C2CN(C(=O)N(CC#N)c3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)n1 |
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| InChI | InChI=1S/C21H16ClF3N8O2/c1-13-27-30-33(28-13)18-12-32(29-19(18)14-2-4-15(22)5-3-14)20(34)31(11-10-26)16-6-8-17(9-7-16)35-21(23,24)25/h2-9,18H,11-12H2,1H3 |
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| InChIKey | RFACKEVFTCXMDO-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 112.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.86 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 11634798) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is Cc1nnn(C2CN(C(=O)N(CC#N)c3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RFACKEVFTCXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N8O2/c1-13-27-30-33(28-13)18-12-32(29-19(18)14-2-4-15(22)5-3-14)20(34)31(11-10-26)16-6-8-17(9-7-16)35-21(23,24)25/h2-9,18H,11-12H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 504.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 11634798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).