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

C16H19N5O2 — CID 59603695

IUPAC2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1
InChIInChI=1S/C16H19N5O2/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
InChIKeyRJKVBHNFPMAEIC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.17
Rot. Bonds4

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

2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one (PubChem CID 59603695) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one
PubChem CID59603695
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1
InChIInChI=1S/C16H19N5O2/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
InChIKeyRJKVBHNFPMAEIC-UHFFFAOYSA-N
XLogP2.17
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.17
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?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one (CID 59603695) is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one is CC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one?
The InChIKey is RJKVBHNFPMAEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/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.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one?
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-imidazol-1-yl-1H-pyrazol-3-one has a molecular weight of 313.36 g/mol, XLogP of 2.17, 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 is sourced from PubChem (CID 59603695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).