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

C16H15ClN4O3 — CID 3240514

IUPACmethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H15ClN4O3/c1-3-13(16(23)24-2)20-9-18-14-12(15(20)22)8-19-21(14)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3
InChIKeyPJHVHVUKTMAENG-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.36
Rot. Bonds4

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

methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate (PubChem CID 3240514) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
PubChem CID3240514
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H15ClN4O3/c1-3-13(16(23)24-2)20-9-18-14-12(15(20)22)8-19-21(14)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3
InChIKeyPJHVHVUKTMAENG-UHFFFAOYSA-N
XLogP2.36
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.36
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]butanoate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate (CID 3240514) is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate is CCC(C(=O)OC)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]butanoate?
The InChIKey is PJHVHVUKTMAENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-3-13(16(23)24-2)20-9-18-14-12(15(20)22)8-19-21(14)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate?
methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate has a molecular weight of 346.77 g/mol, XLogP of 2.36, 4 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]butanoate is sourced from PubChem (CID 3240514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).