3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one

C21H21Cl2FN4O2 — CID 72950620

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)c[nH]c1=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)29)14-10-27-28(11-14)15-4-6-25-7-5-15/h2-3,8-12,15,25H,4-7H2,1H3,(H,26,29)
InChIKeyOFBKDZVCELLWGZ-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.75
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one (PubChem CID 72950620) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one
PubChem CID72950620
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)c[nH]c1=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)29)14-10-27-28(11-14)15-4-6-25-7-5-15/h2-3,8-12,15,25H,4-7H2,1H3,(H,26,29)
InChIKeyOFBKDZVCELLWGZ-UHFFFAOYSA-N
XLogP4.75
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one (CID 72950620) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one is CC(Oc1cc(-c2cnn(C3CCNCC3)c2)c[nH]c1=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one?
The InChIKey is OFBKDZVCELLWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)29)14-10-27-28(11-14)15-4-6-25-7-5-15/h2-3,8-12,15,25H,4-7H2,1H3,(H,26,29).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one has a molecular weight of 451.33 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 72950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).