4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole

C25H17F4N3S — CID 2717186

IUPAC4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(-n3nc(-c4ccc5ccccc5c4)cc3C(F)(F)C(F)F)n2)cc1
InChIInChI=1S/C25H17F4N3S/c1-15-6-8-17(9-7-15)21-14-33-24(30-21)32-22(25(28,29)23(26)27)13-20(31-32)19-11-10-16-4-2-3-5-18(16)12-19/h2-14,23H,1H3
InChIKeyODQDZJQLMBEFCO-UHFFFAOYSA-N
MW467.49 g/mol
LogP7.48
Rot. Bonds5

About 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole

4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 2717186) has the molecular formula C25H17F4N3S and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID2717186
Molecular FormulaC25H17F4N3S
Molecular Weight467.49 g/mol
Exact Mass467.11
IUPAC Name4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(-n3nc(-c4ccc5ccccc5c4)cc3C(F)(F)C(F)F)n2)cc1
InChIInChI=1S/C25H17F4N3S/c1-15-6-8-17(9-7-15)21-14-33-24(30-21)32-22(25(28,29)23(26)27)13-20(31-32)19-11-10-16-4-2-3-5-18(16)12-19/h2-14,23H,1H3
InChIKeyODQDZJQLMBEFCO-UHFFFAOYSA-N
XLogP7.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole (CID 2717186) is 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole is Cc1ccc(-c2csc(-n3nc(-c4ccc5ccccc5c4)cc3C(F)(F)C(F)F)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is ODQDZJQLMBEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3S/c1-15-6-8-17(9-7-15)21-14-33-24(30-21)32-22(25(28,29)23(26)27)13-20(31-32)19-11-10-16-4-2-3-5-18(16)12-19/h2-14,23H,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole?
4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 467.49 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 2717186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).