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

C25H23F3N4O — CID 90030069

IUPAC4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2CC(F)(F)F)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C25H23F3N4O/c1-14-8-15(2)21(9-20(14)23-22(10-25(26,27)28)16(3)30-31-23)24(33)32-12-19(13-32)18-6-4-17(11-29)5-7-18/h4-9,19H,10,12-13H2,1-3H3,(H,30,31)
InChIKeyAYVDMBISUXEGJF-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.22
Rot. Bonds4

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

4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90030069) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90030069
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2CC(F)(F)F)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C25H23F3N4O/c1-14-8-15(2)21(9-20(14)23-22(10-25(26,27)28)16(3)30-31-23)24(33)32-12-19(13-32)18-6-4-17(11-29)5-7-18/h4-9,19H,10,12-13H2,1-3H3,(H,30,31)
InChIKeyAYVDMBISUXEGJF-UHFFFAOYSA-N
XLogP5.22
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile (CID 90030069) is 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2n[nH]c(C)c2CC(F)(F)F)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is AYVDMBISUXEGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-14-8-15(2)21(9-20(14)23-22(10-25(26,27)28)16(3)30-31-23)24(33)32-12-19(13-32)18-6-4-17(11-29)5-7-18/h4-9,19H,10,12-13H2,1-3H3,(H,30,31).
What are the key properties of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 452.48 g/mol, XLogP of 5.22, 4 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-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90030069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).