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

C25H21N3O3 — CID 4048011

IUPACethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-3-31-25(30)19-14(2)27-23-16-11-7-8-12-17(16)24(29)21(23)20(19)18-13-26-28-22(18)15-9-5-4-6-10-15/h4-13,20,27H,3H2,1-2H3,(H,26,28)
InChIKeyPMZYPNDXRFFZJT-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.21
Rot. Bonds4

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

ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 4048011) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID4048011
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-3-31-25(30)19-14(2)27-23-16-11-7-8-12-17(16)24(29)21(23)20(19)18-13-26-28-22(18)15-9-5-4-6-10-15/h4-13,20,27H,3H2,1-2H3,(H,26,28)
InChIKeyPMZYPNDXRFFZJT-UHFFFAOYSA-N
XLogP4.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
ethyl 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3143461
diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 56840658
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 40902087
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
methyl (4R)-4-(2,4-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51416466
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 4048011) is ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cn[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is PMZYPNDXRFFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-3-31-25(30)19-14(2)27-23-16-11-7-8-12-17(16)24(29)21(23)20(19)18-13-26-28-22(18)15-9-5-4-6-10-15/h4-13,20,27H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 4048011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).