4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile

C25H24FN5O3S — CID 122467423

IUPAC4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)n(CCCS(C)(=O)=O)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C25H24FN5O3S/c1-18-24(23-11-12-28-31(23)21-9-7-19(17-27)8-10-21)29(13-4-14-35(2,33)34)25(32)30(18)22-6-3-5-20(15-22)16-26/h3,5-12,15H,4,13-14,16H2,1-2H3
InChIKeyRPZXVLLUDOBAPR-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.58
Rot. Bonds8

About 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile

4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 122467423) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID122467423
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)n(CCCS(C)(=O)=O)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C25H24FN5O3S/c1-18-24(23-11-12-28-31(23)21-9-7-19(17-27)8-10-21)29(13-4-14-35(2,33)34)25(32)30(18)22-6-3-5-20(15-22)16-26/h3,5-12,15H,4,13-14,16H2,1-2H3
InChIKeyRPZXVLLUDOBAPR-UHFFFAOYSA-N
XLogP3.58
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile (CID 122467423) is 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(CCCS(C)(=O)=O)c(=O)n1-c1cccc(CF)c1.
What is the InChIKey of 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is RPZXVLLUDOBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-18-24(23-11-12-28-31(23)21-9-7-19(17-27)8-10-21)29(13-4-14-35(2,33)34)25(32)30(18)22-6-3-5-20(15-22)16-26/h3,5-12,15H,4,13-14,16H2,1-2H3.
What are the key properties of 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile?
4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 493.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 122467423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).