4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile

C22H19FN4O — CID 90028830

IUPAC4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C
InChIInChI=1S/C22H19FN4O/c1-14-3-6-17(9-19(14)20-15(2)11-25-26-20)21(28)27-12-22(23,13-27)18-7-4-16(10-24)5-8-18/h3-9,11H,12-13H2,1-2H3,(H,25,26)
InChIKeyNPBZBBOWVAXDKH-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.89
Rot. Bonds3

About 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile

4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90028830) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90028830
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C
InChIInChI=1S/C22H19FN4O/c1-14-3-6-17(9-19(14)20-15(2)11-25-26-20)21(28)27-12-22(23,13-27)18-7-4-16(10-24)5-8-18/h3-9,11H,12-13H2,1-2H3,(H,25,26)
InChIKeyNPBZBBOWVAXDKH-UHFFFAOYSA-N
XLogP3.89
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90028830) is 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C.
What is the InChIKey of 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is NPBZBBOWVAXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-14-3-6-17(9-19(14)20-15(2)11-25-26-20)21(28)27-12-22(23,13-27)18-7-4-16(10-24)5-8-18/h3-9,11H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).