About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (PubChem CID 66773058) has the molecular formula C26H20Cl2FN7O
and a molecular weight of 536.40 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide |
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| PubChem CID | 66773058 |
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| Molecular Formula | C26H20Cl2FN7O |
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| Molecular Weight | 536.40 g/mol |
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| Exact Mass | 535.11 |
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| IUPAC Name | 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide |
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| SMILES | C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1cccc(F)c1 |
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| InChI | InChI=1S/C26H20Cl2FN7O/c1-15(17-5-4-6-19(29)13-17)30-26(37)24-20(14-23-31-34-35-32-23)25(16-9-11-18(27)12-10-16)36(33-24)22-8-3-2-7-21(22)28/h2-13,15H,14H2,1H3,(H,30,37)(H,31,32,34,35)/t15-/m1/s1 |
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| InChIKey | CZGTZPBJMUIHQR-OAHLLOKOSA-N |
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| XLogP | 5.58 |
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| TPSA | 101.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.40 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (CID 66773058) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1cccc(F)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is CZGTZPBJMUIHQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20Cl2FN7O/c1-15(17-5-4-6-19(29)13-17)30-26(37)24-20(14-23-31-34-35-32-23)25(16-9-11-18(27)12-10-16)36(33-24)22-8-3-2-7-21(22)28/h2-13,15H,14H2,1H3,(H,30,37)(H,31,32,34,35)/t15-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 536.40 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66773058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).