ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate

C19H20N4O4 — CID 7532871

IUPACethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)n1cnc2c(cnn2-c2cccc(C)c2C)c1=O
InChIInChI=1S/C19H20N4O4/c1-5-27-19(26)16(13(4)24)22-10-20-17-14(18(22)25)9-21-23(17)15-8-6-7-11(2)12(15)3/h6-10,16H,5H2,1-4H3/t16-/m1/s1
InChIKeyVMDPKZTYCYFIJF-MRXNPFEDSA-N
MW368.39 g/mol
LogP1.89
Rot. Bonds5

About ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate

ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate (PubChem CID 7532871) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate
PubChem CID7532871
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)n1cnc2c(cnn2-c2cccc(C)c2C)c1=O
InChIInChI=1S/C19H20N4O4/c1-5-27-19(26)16(13(4)24)22-10-20-17-14(18(22)25)9-21-23(17)15-8-6-7-11(2)12(15)3/h6-10,16H,5H2,1-4H3/t16-/m1/s1
InChIKeyVMDPKZTYCYFIJF-MRXNPFEDSA-N
XLogP1.89
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902
(2R)-N,N-dimethyl-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanamide
CID 7532841
(2S)-N,N-dimethyl-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanamide
CID 7532840
5-benzyl-1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7532859
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455
N-cyclopentyl-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7243801
1-(2,3-dimethylphenyl)-5-[(3-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243818
2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7243790
2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7243804
N-(2,5-dimethoxyphenyl)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 18572447
ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16802749
5-(cyclopropylmethyl)-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 71916816

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate (CID 7532871) is ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate is CCOC(=O)[C@@H](C(C)=O)n1cnc2c(cnn2-c2cccc(C)c2C)c1=O.
What is the InChIKey of ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate?
The InChIKey is VMDPKZTYCYFIJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-5-27-19(26)16(13(4)24)22-10-20-17-14(18(22)25)9-21-23(17)15-8-6-7-11(2)12(15)3/h6-10,16H,5H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate?
ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate has a molecular weight of 368.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate is sourced from PubChem (CID 7532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).