3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile

C26H21N3O3S — CID 70071201

IUPAC3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1cc(C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C26H21N3O3S/c1-18-14-24(29(28-18)17-20-7-5-6-19(15-20)16-27)26(30)22-12-10-21(11-13-22)23-8-3-4-9-25(23)33(2,31)32/h3-15H,17H2,1-2H3
InChIKeyQQHAWZZUXWCKPO-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.41
Rot. Bonds6

About 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile

3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 70071201) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID70071201
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1cc(C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C26H21N3O3S/c1-18-14-24(29(28-18)17-20-7-5-6-19(15-20)16-27)26(30)22-12-10-21(11-13-22)23-8-3-4-9-25(23)33(2,31)32/h3-15H,17H2,1-2H3
InChIKeyQQHAWZZUXWCKPO-UHFFFAOYSA-N
XLogP4.41
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile (CID 70071201) is 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile is Cc1cc(C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is QQHAWZZUXWCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-18-14-24(29(28-18)17-20-7-5-6-19(15-20)16-27)26(30)22-12-10-21(11-13-22)23-8-3-4-9-25(23)33(2,31)32/h3-15H,17H2,1-2H3.
What are the key properties of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 455.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70071201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).