2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C20H19N3OS — CID 71451497

IUPAC2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1C
InChIInChI=1S/C20H19N3OS/c1-13-8-9-16(10-14(13)2)17-11-18(15-6-4-3-5-7-15)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3
InChIKeyLRGKBNQGXSOHEP-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.08
Rot. Bonds2

About 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 71451497) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID71451497
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1C
InChIInChI=1S/C20H19N3OS/c1-13-8-9-16(10-14(13)2)17-11-18(15-6-4-3-5-7-15)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3
InChIKeyLRGKBNQGXSOHEP-UHFFFAOYSA-N
XLogP4.08
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 71451497) is 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is LRGKBNQGXSOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-8-9-16(10-14(13)2)17-11-18(15-6-4-3-5-7-15)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 349.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71451497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).