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

C22H16FN5O — CID 135355538

IUPAC2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3
InChIKeyUXSZQFWQBIZLLP-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.62
Rot. Bonds3

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

2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355538) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355538
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3
InChIKeyUXSZQFWQBIZLLP-UHFFFAOYSA-N
XLogP3.62
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355538) is 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is UXSZQFWQBIZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).