ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C18H20N4O4 — CID 90999871

IUPACethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC
InChIInChI=1S/C18H20N4O4/c1-3-7-13-16(18(23)26-4-2)15(12-10-19-21-17(12)20-13)11-8-5-6-9-14(11)22(24)25/h5-6,8-10,15-16H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyWDUYUDZQKLLXAX-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 90999871) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID90999871
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC
InChIInChI=1S/C18H20N4O4/c1-3-7-13-16(18(23)26-4-2)15(12-10-19-21-17(12)20-13)11-8-5-6-9-14(11)22(24)25/h5-6,8-10,15-16H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyWDUYUDZQKLLXAX-UHFFFAOYSA-N
XLogP3.52
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-ethylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91245570
ethyl 4-(2-fluorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91273068
ethyl 4-(3-fluoro-2-methylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90752793
ethyl 4-(2,6-dichlorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90809353
ethyl 4-(2,5-dimethoxyphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91206556
ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91388299
4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90980914
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
4-(2-chlorophenyl)-5-nitro-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90732303
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90716088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 90999871) is ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCCC1=Nc2[nH]ncc2C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is WDUYUDZQKLLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-7-13-16(18(23)26-4-2)15(12-10-19-21-17(12)20-13)11-8-5-6-9-14(11)22(24)25/h5-6,8-10,15-16H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 90999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).