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

C23H22N4O — CID 90066666

IUPAC4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C23H22N4O/c1-14-8-15(2)21(9-20(14)22-16(3)11-25-26-22)23(28)27-12-19(13-27)18-6-4-17(10-24)5-7-18/h4-9,11,19H,12-13H2,1-3H3,(H,25,26)
InChIKeyMAOATWIERYQJQU-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.11
Rot. Bonds3

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

4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90066666) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90066666
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C23H22N4O/c1-14-8-15(2)21(9-20(14)22-16(3)11-25-26-22)23(28)27-12-19(13-27)18-6-4-17(10-24)5-7-18/h4-9,11,19H,12-13H2,1-3H3,(H,25,26)
InChIKeyMAOATWIERYQJQU-UHFFFAOYSA-N
XLogP4.11
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.11
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-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90066666) is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is MAOATWIERYQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-14-8-15(2)21(9-20(14)22-16(3)11-25-26-22)23(28)27-12-19(13-27)18-6-4-17(10-24)5-7-18/h4-9,11,19H,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.11, 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-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).