4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide

C27H24BrClFN3S — CID 90484545

IUPAC4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
SMILESBr.CC(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C27H23ClFN3S.BrH/c1-17(2)18-3-5-21(6-4-18)26-15-24(19-9-13-23(29)14-10-19)31-32(26)27-30-25(16-33-27)20-7-11-22(28)12-8-20;/h3-14,16-17,26H,15H2,1-2H3;1H
InChIKeyUUOHSMASHAYWNZ-UHFFFAOYSA-N
MW556.93 g/mol
LogP8.66
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide

4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide (PubChem CID 90484545) has the molecular formula C27H24BrClFN3S and a molecular weight of 556.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
PubChem CID90484545
Molecular FormulaC27H24BrClFN3S
Molecular Weight556.93 g/mol
Exact Mass555.05
IUPAC Name4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
SMILESBr.CC(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C27H23ClFN3S.BrH/c1-17(2)18-3-5-21(6-4-18)26-15-24(19-9-13-23(29)14-10-19)31-32(26)27-30-25(16-33-27)20-7-11-22(28)12-8-20;/h3-14,16-17,26H,15H2,1-2H3;1H
InChIKeyUUOHSMASHAYWNZ-UHFFFAOYSA-N
XLogP8.66
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 58.66
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-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide (CID 90484545) is 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide is Br.CC(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The InChIKey is UUOHSMASHAYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3S.BrH/c1-17(2)18-3-5-21(6-4-18)26-15-24(19-9-13-23(29)14-10-19)31-32(26)27-30-25(16-33-27)20-7-11-22(28)12-8-20;/h3-14,16-17,26H,15H2,1-2H3;1H.
What are the key properties of 4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide has a molecular weight of 556.93 g/mol, XLogP of 8.66, 5 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-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide is sourced from PubChem (CID 90484545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).