(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C16H15FN4O3 — CID 46697021

IUPAC(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OCc3ccc(F)cc3)cnc21
InChIInChI=1S/C16H15FN4O3/c1-20-15-13(8-19-20)16(23)21(10-18-15)7-6-14(22)24-9-11-2-4-12(17)5-3-11/h2-5,8,10H,6-7,9H2,1H3
InChIKeyYKFYLPRCPHZVRO-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.40
Rot. Bonds5

About (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 46697021) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID46697021
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OCc3ccc(F)cc3)cnc21
InChIInChI=1S/C16H15FN4O3/c1-20-15-13(8-19-20)16(23)21(10-18-15)7-6-14(22)24-9-11-2-4-12(17)5-3-11/h2-5,8,10H,6-7,9H2,1H3
InChIKeyYKFYLPRCPHZVRO-UHFFFAOYSA-N
XLogP1.40
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684709
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
N-ethyl-N-(4-fluorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 43040078
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559654
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696830
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935
5-[(2,5-difluorophenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 163355192
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 86915548
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684786

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 46697021) is (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is Cn1ncc2c(=O)n(CCC(=O)OCc3ccc(F)cc3)cnc21.
What is the InChIKey of (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is YKFYLPRCPHZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-20-15-13(8-19-20)16(23)21(10-18-15)7-6-14(22)24-9-11-2-4-12(17)5-3-11/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 330.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 46697021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).