ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate

C21H20FN7O4 — CID 136604319

IUPACethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C21H20FN7O4/c1-3-33-18(31)9-8-17(30)24-16-10-12(2)27-29(16)21-25-19-15(20(32)26-21)11-23-28(19)14-6-4-13(22)5-7-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,24,30)(H,25,26,32)
InChIKeyFQZALYKQRJXFIL-UHFFFAOYSA-N
MW453.43 g/mol
LogP2.02
Rot. Bonds7

About ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate

ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate (PubChem CID 136604319) has the molecular formula C21H20FN7O4 and a molecular weight of 453.43 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
PubChem CID136604319
Molecular FormulaC21H20FN7O4
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC Nameethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C21H20FN7O4/c1-3-33-18(31)9-8-17(30)24-16-10-12(2)27-29(16)21-25-19-15(20(32)26-21)11-23-28(19)14-6-4-13(22)5-7-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,24,30)(H,25,26,32)
InChIKeyFQZALYKQRJXFIL-UHFFFAOYSA-N
XLogP2.02
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
CID 136604286
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
2-(4-ethoxyphenyl)-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136603930
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-phenoxyacetamide
CID 135880839
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 135880922
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 136630533
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 136604098
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 135885859
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 136604302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate (CID 136604319) is ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate?
The InChIKey is FQZALYKQRJXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O4/c1-3-33-18(31)9-8-17(30)24-16-10-12(2)27-29(16)21-25-19-15(20(32)26-21)11-23-28(19)14-6-4-13(22)5-7-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,24,30)(H,25,26,32).
What are the key properties of ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate?
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate has a molecular weight of 453.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 136604319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).