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

C16H18ClN7O2 — CID 67456722

IUPAC1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1.Cl
InChIInChI=1S/C16H17N7O2.ClH/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;1H
InChIKeyBUPYAXAQVDXIJD-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.86
Rot. Bonds4

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

1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride (PubChem CID 67456722) has the molecular formula C16H18ClN7O2 and a molecular weight of 375.82 g/mol. Its IUPAC name is 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride
PubChem CID67456722
Molecular FormulaC16H18ClN7O2
Molecular Weight375.82 g/mol
Exact Mass375.12
IUPAC Name1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1.Cl
InChIInChI=1S/C16H17N7O2.ClH/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;1H
InChIKeyBUPYAXAQVDXIJD-UHFFFAOYSA-N
XLogP1.86
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.86
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;hydrochloride?
The IUPAC name of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride (CID 67456722) is 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride is CC(C)(C)COc1ccc(-n2[nH]cc(-n3cc(C#N)nn3)c2=O)nc1.Cl.
What is the InChIKey of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride?
The InChIKey is BUPYAXAQVDXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2.ClH/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;1H.
What are the key properties of 1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride?
1-[2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]triazole-4-carbonitrile;hydrochloride has a molecular weight of 375.82 g/mol, XLogP of 1.86, 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;hydrochloride is sourced from PubChem (CID 67456722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).