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

C19H18N4O3 — CID 135355444

IUPAC2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2cccc(OC)c2C#N)c1
InChIInChI=1S/C19H18N4O3/c1-4-26-18-8-19(24)22(2)12-15(18)13-10-21-23(11-13)16-6-5-7-17(25-3)14(16)9-20/h5-8,10-12H,4H2,1-3H3
InChIKeyNLGDABKJMTZQAZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.52
Rot. Bonds5

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

2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile (PubChem CID 135355444) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile
PubChem CID135355444
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(-c2cccc(OC)c2C#N)c1
InChIInChI=1S/C19H18N4O3/c1-4-26-18-8-19(24)22(2)12-15(18)13-10-21-23(11-13)16-6-5-7-17(25-3)14(16)9-20/h5-8,10-12H,4H2,1-3H3
InChIKeyNLGDABKJMTZQAZ-UHFFFAOYSA-N
XLogP2.52
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.52
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]-6-methoxybenzonitrile?
The IUPAC name of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile (CID 135355444) is 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile.
What is the SMILES notation for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile?
The canonical SMILES for 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile is CCOc1cc(=O)n(C)cc1-c1cnn(-c2cccc(OC)c2C#N)c1.
What is the InChIKey of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile?
The InChIKey is NLGDABKJMTZQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-4-26-18-8-19(24)22(2)12-15(18)13-10-21-23(11-13)16-6-5-7-17(25-3)14(16)9-20/h5-8,10-12H,4H2,1-3H3.
What are the key properties of 2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile?
2-[4-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-6-methoxybenzonitrile has a molecular weight of 350.38 g/mol, XLogP of 2.52, 5 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]-6-methoxybenzonitrile is sourced from PubChem (CID 135355444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).