methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate

C23H21N5O4 — CID 16802761

IUPACmethyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(C)c3C)c2=O)cc1
InChIInChI=1S/C23H21N5O4/c1-14-5-4-6-19(15(14)2)28-21-18(11-25-28)22(30)27(13-24-21)12-20(29)26-17-9-7-16(8-10-17)23(31)32-3/h4-11,13H,12H2,1-3H3,(H,26,29)
InChIKeySDZRQMVLHRXCRF-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 16802761) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID16802761
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(C)c3C)c2=O)cc1
InChIInChI=1S/C23H21N5O4/c1-14-5-4-6-19(15(14)2)28-21-18(11-25-28)22(30)27(13-24-21)12-20(29)26-17-9-7-16(8-10-17)23(31)32-3/h4-11,13H,12H2,1-3H3,(H,26,29)
InChIKeySDZRQMVLHRXCRF-UHFFFAOYSA-N
XLogP2.62
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
Methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate
CID 89462836
2-{2-[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetylamino}-benzoic acid ethyl ester
CID 647961
ethyl 2-(2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3243625
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
2-{2-[1-(3,4-Dimethyl-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetylamino}-benzoic acid methyl ester
CID 1433573
ethyl 2-(2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3242320
ethyl 2-(2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3243713
ethyl 4-({2-[2-(3,4-dimethylphenyl)-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetyl}amino)benzoate
CID 16025362
Methyl 2-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 16802761) is methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(C)c3C)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is SDZRQMVLHRXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14-5-4-6-19(15(14)2)28-21-18(11-25-28)22(30)27(13-24-21)12-20(29)26-17-9-7-16(8-10-17)23(31)32-3/h4-11,13H,12H2,1-3H3,(H,26,29).
What are the key properties of methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 431.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16802761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).