5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one

C11H14N4O — CID 79822644

IUPAC5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccncn2)C(=O)C1
InChIInChI=1S/C11H14N4O/c1-11(2,3)8-6-10(16)15(14-8)9-4-5-12-7-13-9/h4-5,7H,6H2,1-3H3
InChIKeyFADSIKQKFATGLK-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.62
Rot. Bonds1

About 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one

5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one (PubChem CID 79822644) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one
PubChem CID79822644
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccncn2)C(=O)C1
InChIInChI=1S/C11H14N4O/c1-11(2,3)8-6-10(16)15(14-8)9-4-5-12-7-13-9/h4-5,7H,6H2,1-3H3
InChIKeyFADSIKQKFATGLK-UHFFFAOYSA-N
XLogP1.62
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one (CID 79822644) is 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2ccncn2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The InChIKey is FADSIKQKFATGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-11(2,3)8-6-10(16)15(14-8)9-4-5-12-7-13-9/h4-5,7H,6H2,1-3H3.
What are the key properties of 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-pyrimidin-4-yl-4H-pyrazol-3-one is sourced from PubChem (CID 79822644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).