2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C24H18F3N3S2 — CID 118720874

IUPAC2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C24H18F3N3S2/c1-15-4-6-16(7-5-15)19-13-21(22-3-2-12-31-22)30(29-19)23-28-20(14-32-23)17-8-10-18(11-9-17)24(25,26)27/h2-12,14,21H,13H2,1H3
InChIKeyWXVJRCMVRFTGOF-UHFFFAOYSA-N
MW469.56 g/mol
LogP7.55
Rot. Bonds4

About 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 118720874) has the molecular formula C24H18F3N3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID118720874
Molecular FormulaC24H18F3N3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C24H18F3N3S2/c1-15-4-6-16(7-5-15)19-13-21(22-3-2-12-31-22)30(29-19)23-28-20(14-32-23)17-8-10-18(11-9-17)24(25,26)27/h2-12,14,21H,13H2,1H3
InChIKeyWXVJRCMVRFTGOF-UHFFFAOYSA-N
XLogP7.55
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 118720874) is 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)C(c3cccs3)C2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is WXVJRCMVRFTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3S2/c1-15-4-6-16(7-5-15)19-13-21(22-3-2-12-31-22)30(29-19)23-28-20(14-32-23)17-8-10-18(11-9-17)24(25,26)27/h2-12,14,21H,13H2,1H3.
What are the key properties of 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 469.56 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 118720874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).