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

C24H21N3O3S — CID 66488580

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2CC(c3cccc4ccccc34)=NN2C2=NC(=O)CS2)cc1OC
InChIInChI=1S/C24H21N3O3S/c1-29-21-11-10-16(12-22(21)30-2)20-13-19(26-27(20)24-25-23(28)14-31-24)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,20H,13-14H2,1-2H3
InChIKeyLNYYHBOAQUTPJN-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.64
Rot. Bonds4

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

2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 66488580) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID66488580
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2CC(c3cccc4ccccc34)=NN2C2=NC(=O)CS2)cc1OC
InChIInChI=1S/C24H21N3O3S/c1-29-21-11-10-16(12-22(21)30-2)20-13-19(26-27(20)24-25-23(28)14-31-24)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,20H,13-14H2,1-2H3
InChIKeyLNYYHBOAQUTPJN-UHFFFAOYSA-N
XLogP4.64
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 66488580) is 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2CC(c3cccc4ccccc34)=NN2C2=NC(=O)CS2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is LNYYHBOAQUTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-21-11-10-16(12-22(21)30-2)20-13-19(26-27(20)24-25-23(28)14-31-24)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,20H,13-14H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 431.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 66488580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).