About N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 53319684) has the molecular formula C30H26F3N7O3
and a molecular weight of 589.58 g/mol. Its IUPAC name is N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 53319684 |
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| Molecular Formula | C30H26F3N7O3 |
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| Molecular Weight | 589.58 g/mol |
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| Exact Mass | 589.20 |
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| IUPAC Name | N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3C)c2N)cc1 |
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| InChI | InChI=1S/C30H26F3N7O3/c1-18-14-20(37-29(42)24-15-36-40(26(24)30(31,32)33)21-6-4-3-5-7-21)10-13-23(18)28(41)38-25-16-35-39(27(25)34)17-19-8-11-22(43-2)12-9-19/h3-16H,17,34H2,1-2H3,(H,37,42)(H,38,41) |
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| InChIKey | YGMMDPHAVQWQMR-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 129.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.58 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 53319684) is N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3C)c2N)cc1.
What is the InChIKey of N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YGMMDPHAVQWQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3/c1-18-14-20(37-29(42)24-15-36-40(26(24)30(31,32)33)21-6-4-3-5-7-21)10-13-23(18)28(41)38-25-16-35-39(27(25)34)17-19-8-11-22(43-2)12-9-19/h3-16H,17,34H2,1-2H3,(H,37,42)(H,38,41).
What are the key properties of N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 53319684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).