About N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962674) has the molecular formula C27H22ClFN8O2
and a molecular weight of 544.98 g/mol. Its IUPAC name is N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126962674 |
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| Molecular Formula | C27H22ClFN8O2 |
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| Molecular Weight | 544.98 g/mol |
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| Exact Mass | 544.15 |
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| IUPAC Name | N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide |
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| SMILES | Cn1nc(N)cc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 |
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| InChI | InChI=1S/C27H22ClFN8O2/c1-36-18(13-23(30)35-36)15-32-27(39)22-14-24(37(34-22)17-6-3-2-4-7-17)33-26(38)19-12-16(9-10-20(19)28)25-21(29)8-5-11-31-25/h2-14H,15H2,1H3,(H2,30,35)(H,32,39)(H,33,38) |
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| InChIKey | NRZTXVSGXLWWTD-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 132.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.98 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 126962674) is N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is Cn1nc(N)cc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is NRZTXVSGXLWWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O2/c1-36-18(13-23(30)35-36)15-32-27(39)22-14-24(37(34-22)17-6-3-2-4-7-17)33-26(38)19-12-16(9-10-20(19)28)25-21(29)8-5-11-31-25/h2-14H,15H2,1H3,(H2,30,35)(H,32,39)(H,33,38).
What are the key properties of N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).