About N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365143) has the molecular formula C27H25FN8O3
and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide |
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| PubChem CID | 121365143 |
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| Molecular Formula | C27H25FN8O3 |
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| Molecular Weight | 528.55 g/mol |
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| Exact Mass | 528.20 |
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| IUPAC Name | N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide |
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| SMILES | COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1 |
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| InChI | InChI=1S/C27H25FN8O3/c1-39-17-24-22(27(38)29-13-21-23(28)5-4-6-25(21)36-18-30-32-33-36)16-35(31-24)15-20-10-8-19(9-11-20)14-34-12-3-2-7-26(34)37/h2-12,16,18H,13-15,17H2,1H3,(H,29,38) |
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| InChIKey | RFDDQESTEHOGAA-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 121.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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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 | 528.55 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365143) is N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1.
What is the InChIKey of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is RFDDQESTEHOGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-39-17-24-22(27(38)29-13-21-23(28)5-4-6-25(21)36-18-30-32-33-36)16-35(31-24)15-20-10-8-19(9-11-20)14-34-12-3-2-7-26(34)37/h2-12,16,18H,13-15,17H2,1H3,(H,29,38).
What are the key properties of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).