1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H17ClN4O2 — CID 3243896

IUPAC1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C17H17ClN4O2/c1-17(2,3)22-15-13(8-20-22)16(24)21(10-19-15)9-14(23)11-4-6-12(18)7-5-11/h4-8,10H,9H2,1-3H3
InChIKeyRGHMGVRHYMHHPL-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.88
Rot. Bonds3

About 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3243896) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3243896
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C17H17ClN4O2/c1-17(2,3)22-15-13(8-20-22)16(24)21(10-19-15)9-14(23)11-4-6-12(18)7-5-11/h4-8,10H,9H2,1-3H3
InChIKeyRGHMGVRHYMHHPL-UHFFFAOYSA-N
XLogP2.88
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 3243896) is 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RGHMGVRHYMHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-17(2,3)22-15-13(8-20-22)16(24)21(10-19-15)9-14(23)11-4-6-12(18)7-5-11/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 344.80 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3243896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).