1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile

C16H17N7O2 — CID 59603611

IUPAC1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1
InChIInChI=1S/C16H17N7O2/c1-16(2,3)10-25-12-4-5-14(18-7-12)23-15(24)13(8-19-23)22-9-11(6-17)20-21-22/h4-5,7-9,19H,10H2,1-3H3
InChIKeyUHZKADUEFYWAQP-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.44
Rot. Bonds4

About 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile

1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile (PubChem CID 59603611) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile
PubChem CID59603611
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1
InChIInChI=1S/C16H17N7O2/c1-16(2,3)10-25-12-4-5-14(18-7-12)23-15(24)13(8-19-23)22-9-11(6-17)20-21-22/h4-5,7-9,19H,10H2,1-3H3
InChIKeyUHZKADUEFYWAQP-UHFFFAOYSA-N
XLogP1.44
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile?
The IUPAC name of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile (CID 59603611) is 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile?
The canonical SMILES for 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile is CC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1.
What is the InChIKey of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile?
The InChIKey is UHZKADUEFYWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-16(2,3)10-25-12-4-5-14(18-7-12)23-15(24)13(8-19-23)22-9-11(6-17)20-21-22/h4-5,7-9,19H,10H2,1-3H3.
What are the key properties of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile?
1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile has a molecular weight of 339.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile is sourced from PubChem (CID 59603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).