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

C24H20N4O3 — CID 135355467

IUPAC2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2cc(Oc3ccccc3)ccc2C#N)c1
InChIInChI=1S/C24H20N4O3/c1-3-30-23-12-24(29)27(2)16-21(23)18-14-26-28(15-18)22-11-20(10-9-17(22)13-25)31-19-7-5-4-6-8-19/h4-12,14-16H,3H2,1-2H3
InChIKeyHOMBPVMMRVLIRG-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.30
Rot. Bonds6

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

2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile (PubChem CID 135355467) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile
PubChem CID135355467
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2cc(Oc3ccccc3)ccc2C#N)c1
InChIInChI=1S/C24H20N4O3/c1-3-30-23-12-24(29)27(2)16-21(23)18-14-26-28(15-18)22-11-20(10-9-17(22)13-25)31-19-7-5-4-6-8-19/h4-12,14-16H,3H2,1-2H3
InChIKeyHOMBPVMMRVLIRG-UHFFFAOYSA-N
XLogP4.30
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-4-phenoxybenzonitrile?
The IUPAC name of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile (CID 135355467) is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile.
What is the SMILES notation for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile?
The canonical SMILES for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile is CCOc1cc(=O)n(C)cc1-c1cnn(-c2cc(Oc3ccccc3)ccc2C#N)c1.
What is the InChIKey of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile?
The InChIKey is HOMBPVMMRVLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-3-30-23-12-24(29)27(2)16-21(23)18-14-26-28(15-18)22-11-20(10-9-17(22)13-25)31-19-7-5-4-6-8-19/h4-12,14-16H,3H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile?
2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-4-phenoxybenzonitrile has a molecular weight of 412.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4-phenoxybenzonitrile is sourced from PubChem (CID 135355467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).