[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone

C26H22ClN3O3 — CID 73297180

IUPAC[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone
SMILESCOc1ccccc1-n1nc(OC2CN(C(=O)c3ccccc3)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O3/c1-32-24-10-6-5-9-22(24)30-23(18-11-13-20(27)14-12-18)15-25(28-30)33-21-16-29(17-21)26(31)19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3
InChIKeyQKEPYKVCOWFCDP-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.10
Rot. Bonds6

About [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone

[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone (PubChem CID 73297180) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone
PubChem CID73297180
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone
SMILESCOc1ccccc1-n1nc(OC2CN(C(=O)c3ccccc3)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O3/c1-32-24-10-6-5-9-22(24)30-23(18-11-13-20(27)14-12-18)15-25(28-30)33-21-16-29(17-21)26(31)19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3
InChIKeyQKEPYKVCOWFCDP-UHFFFAOYSA-N
XLogP5.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone (CID 73297180) is [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone is COc1ccccc1-n1nc(OC2CN(C(=O)c3ccccc3)C2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone?
The InChIKey is QKEPYKVCOWFCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-32-24-10-6-5-9-22(24)30-23(18-11-13-20(27)14-12-18)15-25(28-30)33-21-16-29(17-21)26(31)19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3.
What are the key properties of [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone?
[3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone has a molecular weight of 459.93 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidin-1-yl]-phenylmethanone is sourced from PubChem (CID 73297180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).