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

C22H20N4O — CID 90030601

IUPAC4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C
InChIInChI=1S/C22H20N4O/c1-14-3-6-18(9-20(14)21-15(2)11-24-25-21)22(27)26-12-19(13-26)17-7-4-16(10-23)5-8-17/h3-9,11,19H,12-13H2,1-2H3,(H,24,25)
InChIKeyAKGOJDBWMDJQCK-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.80
Rot. Bonds3

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

4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90030601) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90030601
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C
InChIInChI=1S/C22H20N4O/c1-14-3-6-18(9-20(14)21-15(2)11-24-25-21)22(27)26-12-19(13-26)17-7-4-16(10-23)5-8-17/h3-9,11,19H,12-13H2,1-2H3,(H,24,25)
InChIKeyAKGOJDBWMDJQCK-UHFFFAOYSA-N
XLogP3.80
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90030601) is 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C.
What is the InChIKey of 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is AKGOJDBWMDJQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-3-6-18(9-20(14)21-15(2)11-24-25-21)22(27)26-12-19(13-26)17-7-4-16(10-23)5-8-17/h3-9,11,19H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90030601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).