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

C24H21N3OS — CID 86294833

IUPAC2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1C
InChIInChI=1S/C24H21N3OS/c1-15-10-11-18(12-16(15)2)21-13-22(27(26-21)24-25-23(28)14-29-24)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,22H,13-14H2,1-2H3
InChIKeyARDBPUNEHXLCSW-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.24
Rot. Bonds2

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

2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 86294833) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID86294833
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1C
InChIInChI=1S/C24H21N3OS/c1-15-10-11-18(12-16(15)2)21-13-22(27(26-21)24-25-23(28)14-29-24)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,22H,13-14H2,1-2H3
InChIKeyARDBPUNEHXLCSW-UHFFFAOYSA-N
XLogP5.24
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.24
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-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 86294833) is 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is ARDBPUNEHXLCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-15-10-11-18(12-16(15)2)21-13-22(27(26-21)24-25-23(28)14-29-24)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,22H,13-14H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(3,4-dimethylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 399.52 g/mol, XLogP of 5.24, 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-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 86294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).