methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

C21H17N5O4 — CID 650943

IUPACmethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H17N5O4/c1-30-21(29)15-9-5-6-10-17(15)24-18(27)12-25-13-22-19-16(20(25)28)11-23-26(19)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyPFJXVACTSSKGKJ-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (PubChem CID 650943) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
PubChem CID650943
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H17N5O4/c1-30-21(29)15-9-5-6-10-17(15)24-18(27)12-25-13-22-19-16(20(25)28)11-23-26(19)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyPFJXVACTSSKGKJ-UHFFFAOYSA-N
XLogP2.01
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
Methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 2206454
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
Methyl 1-{4-[(4-acetylphenyl)carbamoyl]phenyl}-5-amino-1H-pyrazole-4-carboxylate
CID 16033224
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
Methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate
CID 89462836
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064536
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-methyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064537
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064538
methyl 2-[({[3-(aminocarbonyl)-1-ethyl-1H-pyrazol-4-yl]amino}carbonyl)amino]benzoate
CID 971834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (CID 650943) is methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The InChIKey is PFJXVACTSSKGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-30-21(29)15-9-5-6-10-17(15)24-18(27)12-25-13-22-19-16(20(25)28)11-23-26(19)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,24,27).
What are the key properties of methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate has a molecular weight of 403.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 650943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).