4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile

C22H18ClFN4O — CID 90066721

IUPAC4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2Cl)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C22H18ClFN4O/c1-13-7-14(2)18(8-17(13)20-19(23)10-26-27-20)21(29)28-11-22(24,12-28)16-5-3-15(9-25)4-6-16/h3-8,10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQEYYMQLDKGCVRA-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.54
Rot. Bonds3

About 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile

4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile (PubChem CID 90066721) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
PubChem CID90066721
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2Cl)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C22H18ClFN4O/c1-13-7-14(2)18(8-17(13)20-19(23)10-26-27-20)21(29)28-11-22(24,12-28)16-5-3-15(9-25)4-6-16/h3-8,10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQEYYMQLDKGCVRA-UHFFFAOYSA-N
XLogP4.54
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile (CID 90066721) is 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2[nH]ncc2Cl)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The InChIKey is QEYYMQLDKGCVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-13-7-14(2)18(8-17(13)20-19(23)10-26-27-20)21(29)28-11-22(24,12-28)16-5-3-15(9-25)4-6-16/h3-8,10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile has a molecular weight of 408.86 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).