About 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247082) has the molecular formula C28H27ClN4O4
and a molecular weight of 519.00 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 130247082 |
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| Molecular Formula | C28H27ClN4O4 |
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| Molecular Weight | 519.00 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCC)c32)C1 |
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| InChI | InChI=1S/C28H27ClN4O4/c1-4-25(34)32-14-13-19(17-32)33-28-21(15-30-16-24(28)36-5-2)27(31-33)18-9-11-20(12-10-18)37-23-8-6-7-22(35-3)26(23)29/h4,6-12,15-16,19H,1,5,13-14,17H2,2-3H3/t19-/m1/s1 |
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| InChIKey | NVHYWNMJWXOEKV-LJQANCHMSA-N |
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| XLogP | 5.91 |
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| TPSA | 78.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 519.00 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247082) is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCC)c32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NVHYWNMJWXOEKV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-4-25(34)32-14-13-19(17-32)33-28-21(15-30-16-24(28)36-5-2)27(31-33)18-9-11-20(12-10-18)37-23-8-6-7-22(35-3)26(23)29/h4,6-12,15-16,19H,1,5,13-14,17H2,2-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 519.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).