ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C21H19N5O4 — CID 135804117

IUPACethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3ccc(-n4[nH]c(=O)cc4C)cc3)c2c1
InChIInChI=1S/C21H19N5O4/c1-3-30-21(29)13-9-16-17(20(28)24-19(16)23-10-13)11-22-14-4-6-15(7-5-14)26-12(2)8-18(27)25-26/h4-11,28H,3H2,1-2H3,(H,23,24)(H,25,27)/b22-11+
InChIKeyHHDGFPXSSXFHNS-SSDVNMTOSA-N
MW405.41 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 135804117) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID135804117
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Nameethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3ccc(-n4[nH]c(=O)cc4C)cc3)c2c1
InChIInChI=1S/C21H19N5O4/c1-3-30-21(29)13-9-16-17(20(28)24-19(16)23-10-13)11-22-14-4-6-15(7-5-14)26-12(2)8-18(27)25-26/h4-11,28H,3H2,1-2H3,(H,23,24)(H,25,27)/b22-11+
InChIKeyHHDGFPXSSXFHNS-SSDVNMTOSA-N
XLogP2.98
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 135804117) is ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3ccc(-n4[nH]c(=O)cc4C)cc3)c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HHDGFPXSSXFHNS-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-30-21(29)13-9-16-17(20(28)24-19(16)23-10-13)11-22-14-4-6-15(7-5-14)26-12(2)8-18(27)25-26/h4-11,28H,3H2,1-2H3,(H,23,24)(H,25,27)/b22-11+.
What are the key properties of ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 135804117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).