methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate

C22H18N4O4 — CID 53007349

IUPACmethyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c2ncccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-30-22(29)16-10-5-6-12-18(16)24-19(27)14-25-20-17(11-7-13-23-20)21(28)26(25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyDRSMJCSOAOIROD-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate (PubChem CID 53007349) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate
PubChem CID53007349
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namemethyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c2ncccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-30-22(29)16-10-5-6-12-18(16)24-19(27)14-25-20-17(11-7-13-23-20)21(28)26(25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyDRSMJCSOAOIROD-UHFFFAOYSA-N
XLogP2.61
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083353
N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083271
N-(2-chloro-3-methylphenyl)-2-[2-(4-methylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083280
N-(2,4-dimethylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083337
N-(4-bromo-2-fluorophenyl)-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53007362
methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
CID 113201934
N-[(4-chlorophenyl)methyl]-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083444
N-(3-acetylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083463
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
N-(3-chloro-2-methylphenyl)-2-(2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 50811413
2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53083403
2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-ethylphenyl)acetamide
CID 20937816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate (CID 53007349) is methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c2ncccc2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate?
The InChIKey is DRSMJCSOAOIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-30-22(29)16-10-5-6-12-18(16)24-19(27)14-25-20-17(11-7-13-23-20)21(28)26(25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate has a molecular weight of 402.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 53007349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).