formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate

C19H22N4O6 — CID 171340043

IUPACformic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(c1ccc(N3CCOCC3)cc1)CC(=O)N2.O=CO
InChIInChI=1S/C18H20N4O4.CH2O2/c1-25-18(24)16-15-13(10-14(23)19-17(15)21-20-16)11-2-4-12(5-3-11)22-6-8-26-9-7-22;2-1-3/h2-5,13H,6-10H2,1H3,(H2,19,20,21,23);1H,(H,2,3)
InChIKeyHCRFKBRUWCAERE-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.21
Rot. Bonds3

About formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate

formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 171340043) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID171340043
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Nameformic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(c1ccc(N3CCOCC3)cc1)CC(=O)N2.O=CO
InChIInChI=1S/C18H20N4O4.CH2O2/c1-25-18(24)16-15-13(10-14(23)19-17(15)21-20-16)11-2-4-12(5-3-11)22-6-8-26-9-7-22;2-1-3/h2-5,13H,6-10H2,1H3,(H2,19,20,21,23);1H,(H,2,3)
InChIKeyHCRFKBRUWCAERE-UHFFFAOYSA-N
XLogP1.21
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169412868
methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
CID 136713812
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417
N-methyl-4-(2-methylpyrimidin-5-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421239
N-methyl-6-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421888
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913942
3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 2947390
(7R)-7-(4-methylsulfanylphenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717464
(4S)-4-(2-morpholin-4-yl-3-pyridinyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136697938
methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate
CID 67294429
4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 162116947
methyl 2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetate
CID 118561959

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate (CID 171340043) is formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2c1C(c1ccc(N3CCOCC3)cc1)CC(=O)N2.O=CO.
What is the InChIKey of formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is HCRFKBRUWCAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4.CH2O2/c1-25-18(24)16-15-13(10-14(23)19-17(15)21-20-16)11-2-4-12(5-3-11)22-6-8-26-9-7-22;2-1-3/h2-5,13H,6-10H2,1H3,(H2,19,20,21,23);1H,(H,2,3).
What are the key properties of formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 171340043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).