About N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (PubChem CID 24989375) has the molecular formula C26H19Cl3FN7O
and a molecular weight of 570.84 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide |
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| PubChem CID | 24989375 |
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| Molecular Formula | C26H19Cl3FN7O |
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| Molecular Weight | 570.84 g/mol |
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| Exact Mass | 569.07 |
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| IUPAC Name | N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide |
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| SMILES | CC(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Cl)c(F)c1 |
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| InChI | InChI=1S/C26H19Cl3FN7O/c1-14(16-8-11-19(28)21(30)12-16)31-26(38)24-18(13-23-32-35-36-33-23)25(15-6-9-17(27)10-7-15)37(34-24)22-5-3-2-4-20(22)29/h2-12,14H,13H2,1H3,(H,31,38)(H,32,33,35,36) |
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| InChIKey | QTJMKOMANNLMQO-UHFFFAOYSA-N |
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| XLogP | 6.23 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 570.84 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (CID 24989375) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is CC(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is QTJMKOMANNLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3FN7O/c1-14(16-8-11-19(28)21(30)12-16)31-26(38)24-18(13-23-32-35-36-33-23)25(15-6-9-17(27)10-7-15)37(34-24)22-5-3-2-4-20(22)29/h2-12,14H,13H2,1H3,(H,31,38)(H,32,33,35,36).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 570.84 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 24989375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).