About 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59679644) has the molecular formula C22H17ClF3N9O2
and a molecular weight of 531.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| PubChem CID | 59679644 |
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| Molecular Formula | C22H17ClF3N9O2 |
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| Molecular Weight | 531.89 g/mol |
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| Exact Mass | 531.11 |
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| IUPAC Name | 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| SMILES | Cn1nnnc1-c1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1 |
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| InChI | InChI=1S/C22H17ClF3N9O2/c1-33-20(29-31-32-33)14-10-27-34(11-14)18-12-35(30-19(18)13-2-4-15(23)5-3-13)21(36)28-16-6-8-17(9-7-16)37-22(24,25)26/h2-11,18H,12H2,1H3,(H,28,36) |
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| InChIKey | JNDLUMFPYFEECO-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 115.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.89 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 59679644) is 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is Cn1nnnc1-c1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is JNDLUMFPYFEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N9O2/c1-33-20(29-31-32-33)14-10-27-34(11-14)18-12-35(30-19(18)13-2-4-15(23)5-3-13)21(36)28-16-6-8-17(9-7-16)37-22(24,25)26/h2-11,18H,12H2,1H3,(H,28,36).
What are the key properties of 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 531.89 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59679644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).