5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one

C21H19N3O3S — CID 140960605

IUPAC5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cccc(C)c1COc1ccc(-c2cnn(C3=CC(=O)NS3=O)c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-4-3-5-15(2)19(14)13-27-18-8-6-16(7-9-18)17-11-22-24(12-17)21-10-20(25)23-28(21)26/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyRWIJOTHXEGTLQY-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.34
Rot. Bonds5

About 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one

5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (PubChem CID 140960605) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
PubChem CID140960605
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cccc(C)c1COc1ccc(-c2cnn(C3=CC(=O)NS3=O)c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-4-3-5-15(2)19(14)13-27-18-8-6-16(7-9-18)17-11-22-24(12-17)21-10-20(25)23-28(21)26/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyRWIJOTHXEGTLQY-UHFFFAOYSA-N
XLogP3.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one 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

4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
CID 140960454
5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960229
1-oxo-5-(4-pyrimidin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one
CID 140960291
5-[4-(1H-inden-2-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960341
5-[4-(2,6-dimethoxy-3-pyridinyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960331
1-oxo-5-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrazol-1-yl]-1,2-thiazol-3-one
CID 140960481
5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960577
5-[4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960428
1-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrazole
CID 107958448
5-[4-[(2,3-dichlorophenyl)methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67986890
5-[4-[[(3S)-1-(2,6-dimethylphenyl)piperidin-3-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67972261
5-[3-(dimethylamino)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960532

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (CID 140960605) is 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is Cc1cccc(C)c1COc1ccc(-c2cnn(C3=CC(=O)NS3=O)c2)cc1.
What is the InChIKey of 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is RWIJOTHXEGTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-4-3-5-15(2)19(14)13-27-18-8-6-16(7-9-18)17-11-22-24(12-17)21-10-20(25)23-28(21)26/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 393.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 140960605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).