methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate

C17H18N4O5 — CID 136766757

IUPACmethyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-9(2)20-15-12(8-18-20)13(14(21(24)25)16(22)19-15)10-4-6-11(7-5-10)17(23)26-3/h4-9,13-14H,1-3H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyVLWLYMRUWOVZSN-ZIAGYGMSSA-N
MW358.35 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate

methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate (PubChem CID 136766757) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
PubChem CID136766757
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namemethyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-9(2)20-15-12(8-18-20)13(14(21(24)25)16(22)19-15)10-4-6-11(7-5-10)17(23)26-3/h4-9,13-14H,1-3H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyVLWLYMRUWOVZSN-ZIAGYGMSSA-N
XLogP1.98
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate (CID 136766757) is methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The InChIKey is VLWLYMRUWOVZSN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-9(2)20-15-12(8-18-20)13(14(21(24)25)16(22)19-15)10-4-6-11(7-5-10)17(23)26-3/h4-9,13-14H,1-3H3,(H,19,22)/t13-,14-/m1/s1.
What are the key properties of methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate has a molecular weight of 358.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 136766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).