5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one

C12H14N6O — CID 66022951

IUPAC5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ncnc3nc[nH]c23)[nH]1
InChIInChI=1S/C12H14N6O/c1-12(2,3)7-4-8(19)18(17-7)11-9-10(14-5-13-9)15-6-16-11/h4-6,17H,1-3H3,(H,13,14,15,16)
InChIKeyPHBIJAPEPYRHND-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.13
Rot. Bonds1

About 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one

5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one (PubChem CID 66022951) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
PubChem CID66022951
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ncnc3nc[nH]c23)[nH]1
InChIInChI=1S/C12H14N6O/c1-12(2,3)7-4-8(19)18(17-7)11-9-10(14-5-13-9)15-6-16-11/h4-6,17H,1-3H3,(H,13,14,15,16)
InChIKeyPHBIJAPEPYRHND-UHFFFAOYSA-N
XLogP1.13
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione
CID 62409844
4-amino-5-ethyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995179
4-amino-5-propyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995176
4-amino-5-(methoxymethyl)-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995180
5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 82879988
5-methyl-1-(7H-purin-6-yl)pyrazol-3-amine
CID 62677725
2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile
CID 63343521
2-propan-2-yl-6-[4-(7H-purin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 163352034
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
5-methyl-1-(7H-purin-6-yl)-1,2,4-triazol-3-amine
CID 79521441

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one (CID 66022951) is 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(-c2ncnc3nc[nH]c23)[nH]1.
What is the InChIKey of 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one?
The InChIKey is PHBIJAPEPYRHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-12(2,3)7-4-8(19)18(17-7)11-9-10(14-5-13-9)15-6-16-11/h4-6,17H,1-3H3,(H,13,14,15,16).
What are the key properties of 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one?
5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one has a molecular weight of 258.28 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).