2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile

C18H16N4O2 — CID 135355133

IUPAC2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC#N)cc1=O
InChIInChI=1S/C18H16N4O2/c1-21-13-16(17(9-18(21)23)24-8-7-19)15-10-20-22(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12-13H,8,11H2,1H3
InChIKeyMKVRSIJHUXLOLF-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.20
Rot. Bonds5

About 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile

2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile (PubChem CID 135355133) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile
PubChem CID135355133
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC#N)cc1=O
InChIInChI=1S/C18H16N4O2/c1-21-13-16(17(9-18(21)23)24-8-7-19)15-10-20-22(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12-13H,8,11H2,1H3
InChIKeyMKVRSIJHUXLOLF-UHFFFAOYSA-N
XLogP2.20
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile?
The IUPAC name of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile (CID 135355133) is 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC#N)cc1=O.
What is the InChIKey of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile?
The InChIKey is MKVRSIJHUXLOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-21-13-16(17(9-18(21)23)24-8-7-19)15-10-20-22(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12-13H,8,11H2,1H3.
What are the key properties of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile?
2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]oxy]acetonitrile is sourced from PubChem (CID 135355133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).