1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one

C9H11ClN4O — CID 135988482

IUPAC1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(Cl)nc21
InChIInChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15)
InChIKeyOOUXWYRIBKVRRI-UHFFFAOYSA-N
MW226.67 g/mol
LogP1.53
Rot. Bonds

About 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135988482) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135988482
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(Cl)nc21
InChIInChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15)
InChIKeyOOUXWYRIBKVRRI-UHFFFAOYSA-N
XLogP1.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
CID 1263609
1,5-Dimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 219764
1-Methyl-1,5-dihydropyrazolo(3,4-d)pyrimidin-4-one
CID 135439714
7-Methyl-7H-pyrazolo(3,4-d)(1,2,3)triazin-4-ol
CID 135495349
1-Butyryl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135775438
5-amino-1-methyl-1H-pyrazole-4-carboxamide
CID 265696
6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one
CID 135408748
1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135876286
1,6-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135457239
1-Propanoyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135412639
1-acetyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135535880
1-cyclopentyl-6-(2-methylbutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135400935

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135988482) is 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(Cl)nc21.
What is the InChIKey of 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OOUXWYRIBKVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15).
What are the key properties of 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 226.67 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-chloro-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135988482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).