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

C14H11ClN4O3 — CID 20888509

IUPACmethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H11ClN4O3/c1-22-12(20)7-18-8-16-13-11(14(18)21)6-17-19(13)10-4-2-9(15)3-5-10/h2-6,8H,7H2,1H3
InChIKeyUKJCIGZQIUFQJK-UHFFFAOYSA-N
MW318.72 g/mol
LogP1.41
Rot. Bonds3

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

methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 20888509) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID20888509
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H11ClN4O3/c1-22-12(20)7-18-8-16-13-11(14(18)21)6-17-19(13)10-4-2-9(15)3-5-10/h2-6,8H,7H2,1H3
InChIKeyUKJCIGZQIUFQJK-UHFFFAOYSA-N
XLogP1.41
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 6623238
1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16798495
ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 7160453
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 16798492
N-(4-butylphenyl)-2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798465
1-(3-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243770
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-fluorophenyl)acetamide
CID 7118527
N-tert-butyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433697
N-[2-(4-chlorophenyl)ethyl]-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55377627
1-(4-methoxyphenyl)-5-(2-methylprop-2-enyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 155976989
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 20888509) is methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is COC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is UKJCIGZQIUFQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c1-22-12(20)7-18-8-16-13-11(14(18)21)6-17-19(13)10-4-2-9(15)3-5-10/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 318.72 g/mol, XLogP of 1.41, 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]acetate is sourced from PubChem (CID 20888509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).