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

C12H15N3O — CID 20788335

IUPAC5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccn2)C(=O)C1
InChIInChI=1S/C12H15N3O/c1-12(2,3)9-8-11(16)15(14-9)10-6-4-5-7-13-10/h4-7H,8H2,1-3H3
InChIKeyVNDTXGJXLHGDCR-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.22
Rot. Bonds1

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

5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one (PubChem CID 20788335) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one
PubChem CID20788335
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccn2)C(=O)C1
InChIInChI=1S/C12H15N3O/c1-12(2,3)9-8-11(16)15(14-9)10-6-4-5-7-13-10/h4-7H,8H2,1-3H3
InChIKeyVNDTXGJXLHGDCR-UHFFFAOYSA-N
XLogP2.22
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one (CID 20788335) is 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2ccccn2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The InChIKey is VNDTXGJXLHGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)9-8-11(16)15(14-9)10-6-4-5-7-13-10/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one?
5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one has a molecular weight of 217.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-pyridin-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 20788335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).