About N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 70999020) has the molecular formula C23H19ClF3N7O2
and a molecular weight of 517.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| PubChem CID | 70999020 |
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| Molecular Formula | C23H19ClF3N7O2 |
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| Molecular Weight | 517.90 g/mol |
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| Exact Mass | 517.12 |
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| IUPAC Name | N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| SMILES | N#Cc1cnn(C2CN(C(=O)N(CCN)c3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1 |
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| InChI | InChI=1S/C23H19ClF3N7O2/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27/h1-8,12-13,20H,9-10,14,28H2 |
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| InChIKey | DMKZBWBLZFGYHT-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 112.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.90 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 70999020) is N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#Cc1cnn(C2CN(C(=O)N(CCN)c3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is DMKZBWBLZFGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7O2/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27/h1-8,12-13,20H,9-10,14,28H2.
What are the key properties of N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 517.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70999020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).