1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride

C21H20ClN3OS — CID 6456476

IUPAC1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1sc(N2N=C(c3ccccc3)CC2c2ccccc2)nc1C.Cl
InChIInChI=1S/C21H19N3OS.ClH/c1-14-20(15(2)25)26-21(22-14)24-19(17-11-7-4-8-12-17)13-18(23-24)16-9-5-3-6-10-16;/h3-12,19H,13H2,1-2H3;1H
InChIKeyKNXWYDMREATOHK-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.43
Rot. Bonds4

About 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride

1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride (PubChem CID 6456476) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride
PubChem CID6456476
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1sc(N2N=C(c3ccccc3)CC2c2ccccc2)nc1C.Cl
InChIInChI=1S/C21H19N3OS.ClH/c1-14-20(15(2)25)26-21(22-14)24-19(17-11-7-4-8-12-17)13-18(23-24)16-9-5-3-6-10-16;/h3-12,19H,13H2,1-2H3;1H
InChIKeyKNXWYDMREATOHK-UHFFFAOYSA-N
XLogP5.43
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride (CID 6456476) is 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride is CC(=O)c1sc(N2N=C(c3ccccc3)CC2c2ccccc2)nc1C.Cl.
What is the InChIKey of 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride?
The InChIKey is KNXWYDMREATOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS.ClH/c1-14-20(15(2)25)26-21(22-14)24-19(17-11-7-4-8-12-17)13-18(23-24)16-9-5-3-6-10-16;/h3-12,19H,13H2,1-2H3;1H.
What are the key properties of 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride?
1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride has a molecular weight of 397.93 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 6456476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).