About 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130248860) has the molecular formula C30H31ClN4O4
and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 130248860 |
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| Molecular Formula | C30H31ClN4O4 |
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| Molecular Weight | 547.06 g/mol |
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| Exact Mass | 546.20 |
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| IUPAC Name | 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCCC)c32)C1 |
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| InChI | InChI=1S/C30H31ClN4O4/c1-4-16-38-26-18-32-17-23-29(33-35(30(23)26)21-8-7-15-34(19-21)27(36)5-2)20-11-13-22(14-12-20)39-25-10-6-9-24(37-3)28(25)31/h5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3 |
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| InChIKey | CJPQSTMRNJPTDW-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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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 | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.06 |
| LogP ≤ 5 | 6.69 |
| 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-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130248860) is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCCC)c32)C1.
What is the InChIKey of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CJPQSTMRNJPTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-4-16-38-26-18-32-17-23-29(33-35(30(23)26)21-8-7-15-34(19-21)27(36)5-2)20-11-13-22(14-12-20)39-25-10-6-9-24(37-3)28(25)31/h5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3.
What are the key properties of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 547.06 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).