3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile

C21H20N4S — CID 166813597

IUPAC3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1cc(-c2ccc(N3CCSCC3)cc2)cn1
InChIInChI=1S/C21H20N4S/c1-16-12-17(13-22)2-7-21(16)25-15-19(14-23-25)18-3-5-20(6-4-18)24-8-10-26-11-9-24/h2-7,12,14-15H,8-11H2,1H3
InChIKeyWKXNMOLHWNDUDA-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.27
Rot. Bonds3

About 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile

3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 166813597) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID166813597
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1cc(-c2ccc(N3CCSCC3)cc2)cn1
InChIInChI=1S/C21H20N4S/c1-16-12-17(13-22)2-7-21(16)25-15-19(14-23-25)18-3-5-20(6-4-18)24-8-10-26-11-9-24/h2-7,12,14-15H,8-11H2,1H3
InChIKeyWKXNMOLHWNDUDA-UHFFFAOYSA-N
XLogP4.27
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60929175
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419266
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
CID 61176623
4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile
CID 144828100
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
3-amino-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60874595
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
4-fluoro-1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]piperidine-4-carbonitrile
CID 144901421
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
1,4-bis(4-methylphenyl)pyrazole;methanamine
CID 153378123

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile (CID 166813597) is 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile is Cc1cc(C#N)ccc1-n1cc(-c2ccc(N3CCSCC3)cc2)cn1.
What is the InChIKey of 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is WKXNMOLHWNDUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-16-12-17(13-22)2-7-21(16)25-15-19(14-23-25)18-3-5-20(6-4-18)24-8-10-26-11-9-24/h2-7,12,14-15H,8-11H2,1H3.
What are the key properties of 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile?
3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 360.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 166813597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).