About N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463144) has the molecular formula C27H21ClFN5O3
and a molecular weight of 517.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide |
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| PubChem CID | 59463144 |
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| Molecular Formula | C27H21ClFN5O3 |
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| Molecular Weight | 517.95 g/mol |
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| Exact Mass | 517.13 |
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| IUPAC Name | N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide |
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| SMILES | O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O |
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| InChI | InChI=1S/C27H21ClFN5O3/c28-20-8-3-9-21(29)19(20)16-33-13-5-10-22(26(33)36)31-27(37)34-24(18-7-1-2-11-25(18)35)14-23(32-34)17-6-4-12-30-15-17/h1-13,15,24,35H,14,16H2,(H,31,37) |
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| InChIKey | JOMXGAGFVPQUEJ-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 99.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.95 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463144) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is JOMXGAGFVPQUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3/c28-20-8-3-9-21(29)19(20)16-33-13-5-10-22(26(33)36)31-27(37)34-24(18-7-1-2-11-25(18)35)14-23(32-34)17-6-4-12-30-15-17/h1-13,15,24,35H,14,16H2,(H,31,37).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 517.95 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).