2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one

C15H18N6O2 — CID 59603553

IUPAC2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C15H18N6O2/c1-15(2,3)10-23-11-4-5-13(16-8-11)21-14(22)12(9-18-21)20-7-6-17-19-20/h4-9,18H,10H2,1-3H3
InChIKeyFWHYJTLHEDHRHV-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.57
Rot. Bonds4

About 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one

2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 59603553) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID59603553
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C15H18N6O2/c1-15(2,3)10-23-11-4-5-13(16-8-11)21-14(22)12(9-18-21)20-7-6-17-19-20/h4-9,18H,10H2,1-3H3
InChIKeyFWHYJTLHEDHRHV-UHFFFAOYSA-N
XLogP1.57
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 59603553) is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one is CC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is FWHYJTLHEDHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-15(2,3)10-23-11-4-5-13(16-8-11)21-14(22)12(9-18-21)20-7-6-17-19-20/h4-9,18H,10H2,1-3H3.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 314.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).