2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C20H19N3OS — CID 57390436

IUPAC2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3
InChIKeyVPPXRIQJRSEVGR-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.08
Rot. Bonds2

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

2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57390436) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57390436
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3
InChIKeyVPPXRIQJRSEVGR-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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Related Compounds

2-[3-(4-Bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57345615
2-[3-(4-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57396640
2-[5-(4-Methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57399196
2-[5-(3,4-Dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 71451497
2-[5-(3,4-Dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90656359
2-(3-Naphthalen-2-yl-5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-one
CID 90656356
2-[5-(4-Methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90656358
2-(3-Naphthalen-1-yl-5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-one
CID 90676755
2-[5-(4-Methylphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676759
2-[5-(4-Fluorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676765
2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390420
2-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390422

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57390436) is 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is VPPXRIQJRSEVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3,5-bis(4-methylphenyl)-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-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57390436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).