4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile

C23H21N5O4S — CID 143869285

IUPAC4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2nc(C)c(Oc3ccc(-c4nnc(CS(C)(=O)=O)o4)cc3)c2C)ccc1C#N
InChIInChI=1S/C23H21N5O4S/c1-14-11-19(8-5-18(14)12-24)28-16(3)22(15(2)27-28)31-20-9-6-17(7-10-20)23-26-25-21(32-23)13-33(4,29)30/h5-11H,13H2,1-4H3
InChIKeyJWSPRAUWOAEPNX-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.06
Rot. Bonds6

About 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile

4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile (PubChem CID 143869285) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile
PubChem CID143869285
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2nc(C)c(Oc3ccc(-c4nnc(CS(C)(=O)=O)o4)cc3)c2C)ccc1C#N
InChIInChI=1S/C23H21N5O4S/c1-14-11-19(8-5-18(14)12-24)28-16(3)22(15(2)27-28)31-20-9-6-17(7-10-20)23-26-25-21(32-23)13-33(4,29)30/h5-11H,13H2,1-4H3
InChIKeyJWSPRAUWOAEPNX-UHFFFAOYSA-N
XLogP4.06
TPSA123.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile (CID 143869285) is 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile is Cc1cc(-n2nc(C)c(Oc3ccc(-c4nnc(CS(C)(=O)=O)o4)cc3)c2C)ccc1C#N.
What is the InChIKey of 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile?
The InChIKey is JWSPRAUWOAEPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14-11-19(8-5-18(14)12-24)28-16(3)22(15(2)27-28)31-20-9-6-17(7-10-20)23-26-25-21(32-23)13-33(4,29)30/h5-11H,13H2,1-4H3.
What are the key properties of 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile?
4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile has a molecular weight of 463.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[4-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]pyrazol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 143869285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).