2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine

C23H17ClF5N3S — CID 142733576

IUPAC2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine
SMILESCSc1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)nc1
InChIInChI=1S/C23H17ClF5N3S/c1-33-20-9-5-2-6-15(20)14-10-11-17(30-13-14)19-12-21(22(25,26)23(27,28)29)31-32(19)18-8-4-3-7-16(18)24/h2-11,13,19H,12H2,1H3
InChIKeyJJVQJAHCMQMBIF-UHFFFAOYSA-N
MW497.92 g/mol
LogP7.63
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine

2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine (PubChem CID 142733576) has the molecular formula C23H17ClF5N3S and a molecular weight of 497.92 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine
PubChem CID142733576
Molecular FormulaC23H17ClF5N3S
Molecular Weight497.92 g/mol
Exact Mass497.08
IUPAC Name2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine
SMILESCSc1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)nc1
InChIInChI=1S/C23H17ClF5N3S/c1-33-20-9-5-2-6-15(20)14-10-11-17(30-13-14)19-12-21(22(25,26)23(27,28)29)31-32(19)18-8-4-3-7-16(18)24/h2-11,13,19H,12H2,1H3
InChIKeyJJVQJAHCMQMBIF-UHFFFAOYSA-N
XLogP7.63
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.92
LogP ≤ 57.63
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 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine?
The IUPAC name of 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine (CID 142733576) is 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine is CSc1ccccc1-c1ccc(C2CC(C(F)(F)C(F)(F)F)=NN2c2ccccc2Cl)nc1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine?
The InChIKey is JJVQJAHCMQMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N3S/c1-33-20-9-5-2-6-15(20)14-10-11-17(30-13-14)19-12-21(22(25,26)23(27,28)29)31-32(19)18-8-4-3-7-16(18)24/h2-11,13,19H,12H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine?
2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine has a molecular weight of 497.92 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-5-(2-methylsulfanylphenyl)pyridine is sourced from PubChem (CID 142733576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).