About 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130248042) has the molecular formula C26H23ClN4O3
and a molecular weight of 474.95 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[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]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 130248042 |
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| Molecular Formula | C26H23ClN4O3 |
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| Molecular Weight | 474.95 g/mol |
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| Exact Mass | 474.15 |
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| IUPAC Name | 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[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)c3cnccc32)C1 |
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| InChI | InChI=1S/C26H23ClN4O3/c1-3-24(32)30-14-12-18(16-30)31-21-11-13-28-15-20(21)26(29-31)17-7-9-19(10-8-17)34-23-6-4-5-22(33-2)25(23)27/h3-11,13,15,18H,1,12,14,16H2,2H3/t18-/m1/s1 |
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| InChIKey | RFMOLOQORONTNN-GOSISDBHSA-N |
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| XLogP | 5.51 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.95 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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]pyrazolo[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]pyrazolo[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]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130248042) is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[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]pyrazolo[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]pyrazolo[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)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RFMOLOQORONTNN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-3-24(32)30-14-12-18(16-30)31-21-11-13-28-15-20(21)26(29-31)17-7-9-19(10-8-17)34-23-6-4-5-22(33-2)25(23)27/h3-11,13,15,18H,1,12,14,16H2,2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 474.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).