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

C17H20N4O — CID 3240102

IUPAC1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C17H20N4O/c1-12-7-5-6-8-13(12)10-20-11-18-15-14(16(20)22)9-19-21(15)17(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyBBUXMOIORSPPGI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.70
Rot. Bonds2

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

1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3240102) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3240102
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C17H20N4O/c1-12-7-5-6-8-13(12)10-20-11-18-15-14(16(20)22)9-19-21(15)17(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyBBUXMOIORSPPGI-UHFFFAOYSA-N
XLogP2.70
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 3240102) is 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BBUXMOIORSPPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-7-5-6-8-13(12)10-20-11-18-15-14(16(20)22)9-19-21(15)17(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 296.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(2-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3240102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).