2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole

C28H23Cl2N3S — CID 17025576

IUPAC2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C
InChIInChI=1S/C28H23Cl2N3S/c1-16-5-7-21(13-18(16)3)26-25(30)27(22-8-6-17(2)19(4)14-22)33(32-26)28-31-24(15-34-28)20-9-11-23(29)12-10-20/h5-15H,1-4H3
InChIKeyAMMQMBBRVVOXSP-UHFFFAOYSA-N
MW504.49 g/mol
LogP8.87
Rot. Bonds4

About 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole

2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 17025576) has the molecular formula C28H23Cl2N3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID17025576
Molecular FormulaC28H23Cl2N3S
Molecular Weight504.49 g/mol
Exact Mass503.10
IUPAC Name2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C
InChIInChI=1S/C28H23Cl2N3S/c1-16-5-7-21(13-18(16)3)26-25(30)27(22-8-6-17(2)19(4)14-22)33(32-26)28-31-24(15-34-28)20-9-11-23(29)12-10-20/h5-15H,1-4H3
InChIKeyAMMQMBBRVVOXSP-UHFFFAOYSA-N
XLogP8.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole
CID 19586745
4-chloro-1-(2-chlorophenyl)-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 19586926
N-[3-(4-chlorophenyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-5-yl]formamide
CID 1489999
4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 46936081
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 19587205
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 19586978
4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole
CID 17025515
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 22308209
N-[3-(4-chlorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 17038226
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide
CID 2715964
2-chloro-N-[3-(4-methylphenyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-5-yl]acetamide
CID 4873520
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole (CID 17025576) is 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole is Cc1ccc(-c2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C.
What is the InChIKey of 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is AMMQMBBRVVOXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3S/c1-16-5-7-21(13-18(16)3)26-25(30)27(22-8-6-17(2)19(4)14-22)33(32-26)28-31-24(15-34-28)20-9-11-23(29)12-10-20/h5-15H,1-4H3.
What are the key properties of 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole?
2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 504.49 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 17025576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).