methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C16H20N4O5 — CID 128963334

IUPACmethyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(NC(=O)C2CCOC(C)(C)C2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C16H20N4O5/c1-16(2)6-9(4-5-25-16)13(21)19-20-7-10-12(17-18-14(10)22)11(8-20)15(23)24-3/h7-9H,4-6H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyUMTHKANKWTVURY-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.74
Rot. Bonds3

About methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 128963334) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID128963334
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Namemethyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(NC(=O)C2CCOC(C)(C)C2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C16H20N4O5/c1-16(2)6-9(4-5-25-16)13(21)19-20-7-10-12(17-18-14(10)22)11(8-20)15(23)24-3/h7-9H,4-6H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyUMTHKANKWTVURY-UHFFFAOYSA-N
XLogP0.74
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 128963334) is methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(NC(=O)C2CCOC(C)(C)C2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is UMTHKANKWTVURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2)6-9(4-5-25-16)13(21)19-20-7-10-12(17-18-14(10)22)11(8-20)15(23)24-3/h7-9H,4-6H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-dimethyloxane-4-carbonyl)amino]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 128963334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).