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

C20H19N3O3S — CID 66488350

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)SC2)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-25-17-9-8-14(10-18(17)26-2)16-11-15(13-6-4-3-5-7-13)22-23(16)19-12-27-20(24)21-19/h3-10,16H,11-12H2,1-2H3
InChIKeyVCKUSSVLAXBMDV-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.12
Rot. Bonds4

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

4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (PubChem CID 66488350) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
PubChem CID66488350
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)SC2)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-25-17-9-8-14(10-18(17)26-2)16-11-15(13-6-4-3-5-7-13)22-23(16)19-12-27-20(24)21-19/h3-10,16H,11-12H2,1-2H3
InChIKeyVCKUSSVLAXBMDV-UHFFFAOYSA-N
XLogP4.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 95863933
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 66488710
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
2-[4-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetic acid
CID 7675432
2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 56692595
2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 171851757
4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488121
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
CID 94534261
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 66488580

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (CID 66488350) is 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)SC2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The InChIKey is VCKUSSVLAXBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-17-9-8-14(10-18(17)26-2)16-11-15(13-6-4-3-5-7-13)22-23(16)19-12-27-20(24)21-19/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one has a molecular weight of 381.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is sourced from PubChem (CID 66488350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).