ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

C24H21FN4O5 — CID 91887249

IUPACethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C24H21FN4O5/c1-2-34-24(33)17-5-3-4-6-19(17)26-20(31)13-28-11-12-29-22(23(28)32)18(14-30)21(27-29)15-7-9-16(25)10-8-15/h3-12,30H,2,13-14H2,1H3,(H,26,31)
InChIKeyAUNMLBCJUYURIO-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (PubChem CID 91887249) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
PubChem CID91887249
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Nameethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C24H21FN4O5/c1-2-34-24(33)17-5-3-4-6-19(17)26-20(31)13-28-11-12-29-22(23(28)32)18(14-30)21(27-29)15-7-9-16(25)10-8-15/h3-12,30H,2,13-14H2,1H3,(H,26,31)
InChIKeyAUNMLBCJUYURIO-UHFFFAOYSA-N
XLogP2.61
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887268
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
CID 91903896
N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887300
2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 91887325
N-tert-butyl-2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91913713
ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate
CID 45031679
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[[2-[3-(4-fluorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate
CID 20929680
ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 30935895
3-(hydroxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 91887199
2-(4-fluorophenyl)-3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91887273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (CID 91887249) is ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O.
What is the InChIKey of ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The InChIKey is AUNMLBCJUYURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-2-34-24(33)17-5-3-4-6-19(17)26-20(31)13-28-11-12-29-22(23(28)32)18(14-30)21(27-29)15-7-9-16(25)10-8-15/h3-12,30H,2,13-14H2,1H3,(H,26,31).
What are the key properties of ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate has a molecular weight of 464.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 91887249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).