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

C26H21ClFN3S — CID 46936029

IUPAC4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C26H21ClFN3S/c1-16-3-4-20(13-17(16)2)23-14-25(19-7-11-22(28)12-8-19)31(30-23)26-29-24(15-32-26)18-5-9-21(27)10-6-18/h3-13,15,25H,14H2,1-2H3
InChIKeyVODHFVQXNNHRCV-UHFFFAOYSA-N
MW461.99 g/mol
LogP7.58
Rot. Bonds4

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

4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 46936029) has the molecular formula C26H21ClFN3S and a molecular weight of 461.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID46936029
Molecular FormulaC26H21ClFN3S
Molecular Weight461.99 g/mol
Exact Mass461.11
IUPAC Name4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C26H21ClFN3S/c1-16-3-4-20(13-17(16)2)23-14-25(19-7-11-22(28)12-8-19)31(30-23)26-29-24(15-32-26)18-5-9-21(27)10-6-18/h3-13,15,25H,14H2,1-2H3
InChIKeyVODHFVQXNNHRCV-UHFFFAOYSA-N
XLogP7.58
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 46936029) is 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)cc1C.
What is the InChIKey of 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is VODHFVQXNNHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3S/c1-16-3-4-20(13-17(16)2)23-14-25(19-7-11-22(28)12-8-19)31(30-23)26-29-24(15-32-26)18-5-9-21(27)10-6-18/h3-13,15,25H,14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 461.99 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 46936029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).