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

C24H21F3N4O — CID 90029640

IUPAC4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2C(F)(F)F)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H21F3N4O/c1-13-8-14(2)20(9-19(13)22-21(24(25,26)27)15(3)29-30-22)23(32)31-11-18(12-31)17-6-4-16(10-28)5-7-17/h4-9,18H,11-12H2,1-3H3,(H,29,30)
InChIKeyVLWUCJDYZXEECF-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.13
Rot. Bonds3

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

4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90029640) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90029640
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2n[nH]c(C)c2C(F)(F)F)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H21F3N4O/c1-13-8-14(2)20(9-19(13)22-21(24(25,26)27)15(3)29-30-22)23(32)31-11-18(12-31)17-6-4-16(10-28)5-7-17/h4-9,18H,11-12H2,1-3H3,(H,29,30)
InChIKeyVLWUCJDYZXEECF-UHFFFAOYSA-N
XLogP5.13
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.13
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-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile (CID 90029640) is 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2n[nH]c(C)c2C(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-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is VLWUCJDYZXEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-13-8-14(2)20(9-19(13)22-21(24(25,26)27)15(3)29-30-22)23(32)31-11-18(12-31)17-6-4-16(10-28)5-7-17/h4-9,18H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 438.45 g/mol, XLogP of 5.13, 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-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90029640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).