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

C26H22ClN3S — CID 46935973

IUPAC2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C26H22ClN3S/c1-17-8-9-21(14-18(17)2)23-15-25(20-10-12-22(27)13-11-20)30(29-23)26-28-24(16-31-26)19-6-4-3-5-7-19/h3-14,16,25H,15H2,1-2H3
InChIKeyYZVSCCMTUKESSP-UHFFFAOYSA-N
MW444.00 g/mol
LogP7.44
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 46935973) has the molecular formula C26H22ClN3S and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID46935973
Molecular FormulaC26H22ClN3S
Molecular Weight444.00 g/mol
Exact Mass443.12
IUPAC Name2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C26H22ClN3S/c1-17-8-9-21(14-18(17)2)23-15-25(20-10-12-22(27)13-11-20)30(29-23)26-28-24(16-31-26)19-6-4-3-5-7-19/h3-14,16,25H,15H2,1-2H3
InChIKeyYZVSCCMTUKESSP-UHFFFAOYSA-N
XLogP7.44
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 46935973) is 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1C.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is YZVSCCMTUKESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3S/c1-17-8-9-21(14-18(17)2)23-15-25(20-10-12-22(27)13-11-20)30(29-23)26-28-24(16-31-26)19-6-4-3-5-7-19/h3-14,16,25H,15H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 444.00 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 46935973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).