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

C20H18ClN3O3S — CID 66488710

IUPAC2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-17-8-5-13(9-18(17)27-2)16-10-15(12-3-6-14(21)7-4-12)23-24(16)20-22-19(25)11-28-20/h3-9,16H,10-11H2,1-2H3
InChIKeyZYMNVNBLPGVQPA-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.14
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 66488710) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID66488710
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-17-8-5-13(9-18(17)27-2)16-10-15(12-3-6-14(21)7-4-12)23-24(16)20-22-19(25)11-28-20/h3-9,16H,10-11H2,1-2H3
InChIKeyZYMNVNBLPGVQPA-UHFFFAOYSA-N
XLogP4.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 171851757
2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 66488580
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488350
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 4069475
2-[(5S)-2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98190081
2-[(5R)-2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98190083
N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 45031703
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 66488710) is 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1OC.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is ZYMNVNBLPGVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-26-17-8-5-13(9-18(17)27-2)16-10-15(12-3-6-14(21)7-4-12)23-24(16)20-22-19(25)11-28-20/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 415.90 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 66488710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).