methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

C15H13ClN4O3 — CID 3236332

IUPACmethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H13ClN4O3/c1-9(15(22)23-2)19-8-17-13-12(14(19)21)7-18-20(13)11-5-3-10(16)4-6-11/h3-9H,1-2H3
InChIKeyRJIVTIBNSCXOLA-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (PubChem CID 3236332) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
PubChem CID3236332
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H13ClN4O3/c1-9(15(22)23-2)19-8-17-13-12(14(19)21)7-18-20(13)11-5-3-10(16)4-6-11/h3-9H,1-2H3
InChIKeyRJIVTIBNSCXOLA-UHFFFAOYSA-N
XLogP1.97
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (CID 3236332) is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is COC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The InChIKey is RJIVTIBNSCXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-9(15(22)23-2)19-8-17-13-12(14(19)21)7-18-20(13)11-5-3-10(16)4-6-11/h3-9H,1-2H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate has a molecular weight of 332.75 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 3236332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).