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

C22H18FN5O4 — CID 3242320

IUPACethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H18FN5O4/c1-2-32-22(31)16-5-3-4-6-18(16)26-19(29)12-27-13-24-20-17(21(27)30)11-25-28(20)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,26,29)
InChIKeyXZQIUHNVLOXAEJ-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.54
Rot. Bonds6

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

ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 3242320) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID3242320
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H18FN5O4/c1-2-32-22(31)16-5-3-4-6-18(16)26-19(29)12-27-13-24-20-17(21(27)30)11-25-28(20)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,26,29)
InChIKeyXZQIUHNVLOXAEJ-UHFFFAOYSA-N
XLogP2.54
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 3242320) is ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is XZQIUHNVLOXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-2-32-22(31)16-5-3-4-6-18(16)26-19(29)12-27-13-24-20-17(21(27)30)11-25-28(20)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 435.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3242320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).