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

C17H18N4O3 — CID 86915548

IUPAC(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCC(C)c1ccccc1OC(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C17H18N4O3/c1-11(2)12-6-4-5-7-14(12)24-15(22)9-21-10-18-16-13(17(21)23)8-19-20(16)3/h4-8,10-11H,9H2,1-3H3
InChIKeyUDJVMKUERZYXFZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.86
Rot. Bonds4

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

(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 86915548) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID86915548
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCC(C)c1ccccc1OC(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C17H18N4O3/c1-11(2)12-6-4-5-7-14(12)24-15(22)9-21-10-18-16-13(17(21)23)8-19-20(16)3/h4-8,10-11H,9H2,1-3H3
InChIKeyUDJVMKUERZYXFZ-UHFFFAOYSA-N
XLogP1.86
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 26022125
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17479938
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)acetamide
CID 51202548
5-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 33414472
N-benzyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-propan-2-ylacetamide
CID 27559502
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 55583480
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 42010194
5-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 55646125
N-methoxy-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 47138210
N-ethyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-naphthalen-1-ylacetamide
CID 27559371

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 86915548) is (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is CC(C)c1ccccc1OC(=O)Cn1cnc2c(cnn2C)c1=O.
What is the InChIKey of (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is UDJVMKUERZYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11(2)12-6-4-5-7-14(12)24-15(22)9-21-10-18-16-13(17(21)23)8-19-20(16)3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 326.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 86915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).