4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile

C23H21FN4O — CID 90066667

IUPAC4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C23H21FN4O/c1-14-8-15(2)20(9-19(14)21-16(3)11-26-27-21)22(29)28-12-23(24,13-28)18-6-4-17(10-25)5-7-18/h4-9,11H,12-13H2,1-3H3,(H,26,27)
InChIKeyHQJLNTCWHLSZDR-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.19
Rot. Bonds3

About 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile

4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile (PubChem CID 90066667) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile
PubChem CID90066667
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C23H21FN4O/c1-14-8-15(2)20(9-19(14)21-16(3)11-26-27-21)22(29)28-12-23(24,13-28)18-6-4-17(10-25)5-7-18/h4-9,11H,12-13H2,1-3H3,(H,26,27)
InChIKeyHQJLNTCWHLSZDR-UHFFFAOYSA-N
XLogP4.19
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile (CID 90066667) is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The InChIKey is HQJLNTCWHLSZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14-8-15(2)20(9-19(14)21-16(3)11-26-27-21)22(29)28-12-23(24,13-28)18-6-4-17(10-25)5-7-18/h4-9,11H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).