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

C16H20ClN5O2 — CID 67455029

IUPAC2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl
InChIInChI=1S/C16H19N5O2.ClH/c1-16(2,3)10-23-12-4-5-14(18-8-12)21-15(22)13(9-19-21)20-7-6-17-11-20;/h4-9,11,19H,10H2,1-3H3;1H
InChIKeyOWNNJVXIKMFPQF-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.59
Rot. Bonds4

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

2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride (PubChem CID 67455029) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride
PubChem CID67455029
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl
InChIInChI=1S/C16H19N5O2.ClH/c1-16(2,3)10-23-12-4-5-14(18-8-12)21-15(22)13(9-19-21)20-7-6-17-11-20;/h4-9,11,19H,10H2,1-3H3;1H
InChIKeyOWNNJVXIKMFPQF-UHFFFAOYSA-N
XLogP2.59
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride (CID 67455029) is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride is CC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride?
The InChIKey is OWNNJVXIKMFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.ClH/c1-16(2,3)10-23-12-4-5-14(18-8-12)21-15(22)13(9-19-21)20-7-6-17-11-20;/h4-9,11,19H,10H2,1-3H3;1H.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride?
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride has a molecular weight of 349.82 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 67455029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).