2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole

C21H21N3OS — CID 45151150

IUPAC2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(C)cs3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-4-6-17(7-5-14)20-12-19(16-8-10-18(25-3)11-9-16)23-24(20)21-22-15(2)13-26-21/h4-11,13,20H,12H2,1-3H3
InChIKeyNJIFFHSUIMPUQX-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.12
Rot. Bonds4

About 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole

2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole (PubChem CID 45151150) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
PubChem CID45151150
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(C)cs3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-4-6-17(7-5-14)20-12-19(16-8-10-18(25-3)11-9-16)23-24(20)21-22-15(2)13-26-21/h4-11,13,20H,12H2,1-3H3
InChIKeyNJIFFHSUIMPUQX-UHFFFAOYSA-N
XLogP5.12
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole (CID 45151150) is 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole is COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is NJIFFHSUIMPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-4-6-17(7-5-14)20-12-19(16-8-10-18(25-3)11-9-16)23-24(20)21-22-15(2)13-26-21/h4-11,13,20H,12H2,1-3H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 363.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 45151150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).