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

C21H16FN5O4 — CID 16798509

IUPACmethyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H16FN5O4/c1-31-21(30)13-2-6-15(7-3-13)25-18(28)11-26-12-23-19-17(20(26)29)10-24-27(19)16-8-4-14(22)5-9-16/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyTYEMUYOJOKFWFW-UHFFFAOYSA-N
MW421.39 g/mol
LogP2.15
Rot. Bonds5

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

methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 16798509) has the molecular formula C21H16FN5O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID16798509
Molecular FormulaC21H16FN5O4
Molecular Weight421.39 g/mol
Exact Mass421.12
IUPAC Namemethyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H16FN5O4/c1-31-21(30)13-2-6-15(7-3-13)25-18(28)11-26-12-23-19-17(20(26)29)10-24-27(19)16-8-4-14(22)5-9-16/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyTYEMUYOJOKFWFW-UHFFFAOYSA-N
XLogP2.15
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 4-[1-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9551023
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
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
Methyl 4-[[2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carbonyl]amino]benzoate
CID 16029698
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
Tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535697
Ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
CID 51116434

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 16798509) is methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is TYEMUYOJOKFWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4/c1-31-21(30)13-2-6-15(7-3-13)25-18(28)11-26-12-23-19-17(20(26)29)10-24-27(19)16-8-4-14(22)5-9-16/h2-10,12H,11H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 421.39 g/mol, XLogP of 2.15, 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-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16798509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).