2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

C23H19FN6O — CID 135355302

IUPAC2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCN(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H19FN6O/c1-28(2)22-8-7-15(11-26-22)17-9-23(31)29(3)14-19(17)16-12-27-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,1-3H3
InChIKeyLQVNBOXLLLITNV-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.38
Rot. Bonds4

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

2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355302) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355302
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCN(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H19FN6O/c1-28(2)22-8-7-15(11-26-22)17-9-23(31)29(3)14-19(17)16-12-27-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,1-3H3
InChIKeyLQVNBOXLLLITNV-UHFFFAOYSA-N
XLogP3.38
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.38
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-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355302) is 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is CN(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is LQVNBOXLLLITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-28(2)22-8-7-15(11-26-22)17-9-23(31)29(3)14-19(17)16-12-27-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,1-3H3.
What are the key properties of 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(dimethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).