2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile

C18H16N4O2 — CID 135355197

IUPAC2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2ccccc2C#N)c1
InChIInChI=1S/C18H16N4O2/c1-3-24-17-8-18(23)21(2)12-15(17)14-10-20-22(11-14)16-7-5-4-6-13(16)9-19/h4-8,10-12H,3H2,1-2H3
InChIKeyDZZDMTVJQDXSFF-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile

2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (PubChem CID 135355197) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
PubChem CID135355197
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2ccccc2C#N)c1
InChIInChI=1S/C18H16N4O2/c1-3-24-17-8-18(23)21(2)12-15(17)14-10-20-22(11-14)16-7-5-4-6-13(16)9-19/h4-8,10-12H,3H2,1-2H3
InChIKeyDZZDMTVJQDXSFF-UHFFFAOYSA-N
XLogP2.51
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (CID 135355197) is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is CCOc1cc(=O)n(C)cc1-c1cnn(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The InChIKey is DZZDMTVJQDXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-3-24-17-8-18(23)21(2)12-15(17)14-10-20-22(11-14)16-7-5-4-6-13(16)9-19/h4-8,10-12H,3H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).