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

C24H23FN4O — CID 90029483

IUPAC4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H23FN4O/c1-14-9-15(2)21(10-20(14)22-16(3)17(4)27-28-22)23(30)29-12-24(25,13-29)19-7-5-18(11-26)6-8-19/h5-10H,12-13H2,1-4H3,(H,27,28)
InChIKeyNQVJLLJYEVWTTH-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.50
Rot. Bonds3

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

4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile (PubChem CID 90029483) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
PubChem CID90029483
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H23FN4O/c1-14-9-15(2)21(10-20(14)22-16(3)17(4)27-28-22)23(30)29-12-24(25,13-29)19-7-5-18(11-26)6-8-19/h5-10H,12-13H2,1-4H3,(H,27,28)
InChIKeyNQVJLLJYEVWTTH-UHFFFAOYSA-N
XLogP4.50
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile (CID 90029483) is 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
The InChIKey is NQVJLLJYEVWTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-14-9-15(2)21(10-20(14)22-16(3)17(4)27-28-22)23(30)29-12-24(25,13-29)19-7-5-18(11-26)6-8-19/h5-10H,12-13H2,1-4H3,(H,27,28).
What are the key properties of 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile?
4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile has a molecular weight of 402.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile is sourced from PubChem (CID 90029483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).