2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole

C25H19BrClN3OS — CID 56672168

IUPAC2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C25H19BrClN3OS/c1-31-21-12-6-16(7-13-21)22-14-24(18-2-8-19(26)9-3-18)30(29-22)25-28-23(15-32-25)17-4-10-20(27)11-5-17/h2-13,15,24H,14H2,1H3
InChIKeyVGEGZZGYLULDJH-UHFFFAOYSA-N
MW524.87 g/mol
LogP7.59
Rot. Bonds5

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

2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 56672168) has the molecular formula C25H19BrClN3OS and a molecular weight of 524.87 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID56672168
Molecular FormulaC25H19BrClN3OS
Molecular Weight524.87 g/mol
Exact Mass523.01
IUPAC Name2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C25H19BrClN3OS/c1-31-21-12-6-16(7-13-21)22-14-24(18-2-8-19(26)9-3-18)30(29-22)25-28-23(15-32-25)17-4-10-20(27)11-5-17/h2-13,15,24H,14H2,1H3
InChIKeyVGEGZZGYLULDJH-UHFFFAOYSA-N
XLogP7.59
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole (CID 56672168) is 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole is COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is VGEGZZGYLULDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClN3OS/c1-31-21-12-6-16(7-13-21)22-14-24(18-2-8-19(26)9-3-18)30(29-22)25-28-23(15-32-25)17-4-10-20(27)11-5-17/h2-13,15,24H,14H2,1H3.
What are the key properties of 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole?
2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 524.87 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 56672168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).