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

C21H21N3OS — CID 71455037

IUPAC2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIInChI=1S/C21H21N3OS/c1-13-4-7-16(8-5-13)19-11-18(17-9-6-14(2)15(3)10-17)23-24(19)21-22-20(25)12-26-21/h4-10,19H,11-12H2,1-3H3
InChIKeyCKYMQKPEKCVHMI-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.39
Rot. Bonds2

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

2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 71455037) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID71455037
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIInChI=1S/C21H21N3OS/c1-13-4-7-16(8-5-13)19-11-18(17-9-6-14(2)15(3)10-17)23-24(19)21-22-20(25)12-26-21/h4-10,19H,11-12H2,1-3H3
InChIKeyCKYMQKPEKCVHMI-UHFFFAOYSA-N
XLogP4.39
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.39
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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 71455037) is 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is CKYMQKPEKCVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-4-7-16(8-5-13)19-11-18(17-9-6-14(2)15(3)10-17)23-24(19)21-22-20(25)12-26-21/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 363.49 g/mol, XLogP of 4.39, 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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71455037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).