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

C22H16FN5O2 — CID 135355313

IUPAC2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O2/c1-27-13-18(16(8-22(27)29)14-6-7-21(30-2)25-10-14)15-11-26-28(12-15)20-5-3-4-19(23)17(20)9-24/h3-8,10-13H,1-2H3
InChIKeyIWVYUGXHZIWKSE-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.32
Rot. Bonds4

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

2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355313) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355313
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O2/c1-27-13-18(16(8-22(27)29)14-6-7-21(30-2)25-10-14)15-11-26-28(12-15)20-5-3-4-19(23)17(20)9-24/h3-8,10-13H,1-2H3
InChIKeyIWVYUGXHZIWKSE-UHFFFAOYSA-N
XLogP3.32
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355313) is 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is IWVYUGXHZIWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-27-13-18(16(8-22(27)29)14-6-7-21(30-2)25-10-14)15-11-26-28(12-15)20-5-3-4-19(23)17(20)9-24/h3-8,10-13H,1-2H3.
What are the key properties of 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 401.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[4-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).