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

C22H14ClFN4O — CID 135355591

IUPAC2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C22H14ClFN4O/c1-27-13-19(17(9-22(27)29)14-5-7-16(23)8-6-14)15-11-26-28(12-15)21-4-2-3-20(24)18(21)10-25/h2-9,11-13H,1H3
InChIKeyXISVHLJKKSGYAC-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.57
Rot. Bonds3

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

2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355591) has the molecular formula C22H14ClFN4O and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355591
Molecular FormulaC22H14ClFN4O
Molecular Weight404.83 g/mol
Exact Mass404.08
IUPAC Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C22H14ClFN4O/c1-27-13-19(17(9-22(27)29)14-5-7-16(23)8-6-14)15-11-26-28(12-15)21-4-2-3-20(24)18(21)10-25/h2-9,11-13H,1H3
InChIKeyXISVHLJKKSGYAC-UHFFFAOYSA-N
XLogP4.57
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355591) is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is XISVHLJKKSGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O/c1-27-13-19(17(9-22(27)29)14-5-7-16(23)8-6-14)15-11-26-28(12-15)21-4-2-3-20(24)18(21)10-25/h2-9,11-13H,1H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 404.83 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).