4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one

C18H16N4O2 — CID 140929062

IUPAC4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cccc(-n2cc(-c3cn(C)c(=O)cc3OCC)cn2)c1
InChIInChI=1S/C18H16N4O2/c1-4-24-17-9-18(23)21(3)12-16(17)13-10-20-22(11-13)15-7-5-6-14(8-15)19-2/h5-12H,4H2,1,3H3
InChIKeyFVVPMJWOOWRVBD-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.19
Rot. Bonds4

About 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one

4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one (PubChem CID 140929062) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one
PubChem CID140929062
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cccc(-n2cc(-c3cn(C)c(=O)cc3OCC)cn2)c1
InChIInChI=1S/C18H16N4O2/c1-4-24-17-9-18(23)21(3)12-16(17)13-10-20-22(11-13)15-7-5-6-14(8-15)19-2/h5-12H,4H2,1,3H3
InChIKeyFVVPMJWOOWRVBD-UHFFFAOYSA-N
XLogP3.19
TPSA53.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one (CID 140929062) is 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cccc(-n2cc(-c3cn(C)c(=O)cc3OCC)cn2)c1.
What is the InChIKey of 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The InChIKey is FVVPMJWOOWRVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-4-24-17-9-18(23)21(3)12-16(17)13-10-20-22(11-13)15-7-5-6-14(8-15)19-2/h5-12H,4H2,1,3H3.
What are the key properties of 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one?
4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 320.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-[1-(3-isocyanophenyl)pyrazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 140929062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).