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

C26H22FN3S — CID 46935972

IUPAC2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C26H22FN3S/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
InChIKeyMHDGMURJDSJVEZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.92
Rot. Bonds4

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

2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 46935972) has the molecular formula C26H22FN3S and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID46935972
Molecular FormulaC26H22FN3S
Molecular Weight427.55 g/mol
Exact Mass427.15
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C26H22FN3S/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
InChIKeyMHDGMURJDSJVEZ-UHFFFAOYSA-N
XLogP6.92
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 46935972) is 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is MHDGMURJDSJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3S/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-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 427.55 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 46935972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).