2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole

C28H22ClN3S — CID 90676751

IUPAC2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
SMILESClc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H22ClN3S/c29-22-15-13-21(14-16-22)25-17-27(24-12-6-10-19-7-4-5-11-23(19)24)32(31-25)28-30-26(18-33-28)20-8-2-1-3-9-20/h1-16,26-27H,17-18H2
InChIKeyWHOQGXSYJJDUBQ-UHFFFAOYSA-N
MW468.03 g/mol
LogP7.49
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole

2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole (PubChem CID 90676751) has the molecular formula C28H22ClN3S and a molecular weight of 468.03 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
PubChem CID90676751
Molecular FormulaC28H22ClN3S
Molecular Weight468.03 g/mol
Exact Mass467.12
IUPAC Name2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
SMILESClc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H22ClN3S/c29-22-15-13-21(14-16-22)25-17-27(24-12-6-10-19-7-4-5-11-23(19)24)32(31-25)28-30-26(18-33-28)20-8-2-1-3-9-20/h1-16,26-27H,17-18H2
InChIKeyWHOQGXSYJJDUBQ-UHFFFAOYSA-N
XLogP7.49
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole (CID 90676751) is 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole is Clc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3cccc4ccccc34)C2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The InChIKey is WHOQGXSYJJDUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3S/c29-22-15-13-21(14-16-22)25-17-27(24-12-6-10-19-7-4-5-11-23(19)24)32(31-25)28-30-26(18-33-28)20-8-2-1-3-9-20/h1-16,26-27H,17-18H2.
What are the key properties of 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole has a molecular weight of 468.03 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 90676751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).