2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole

C22H18BrClN4S — CID 66844072

IUPAC2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrClN4S/c1-13-19(22-26-25-21(29-22)15-5-4-6-15)27-28(18-8-3-2-7-17(18)24)20(13)14-9-11-16(23)12-10-14/h2-3,7-12,15H,4-6H2,1H3
InChIKeyBSYMQVGAIJIWAR-UHFFFAOYSA-N
MW485.84 g/mol
LogP7.05
Rot. Bonds4

About 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole

2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole (PubChem CID 66844072) has the molecular formula C22H18BrClN4S and a molecular weight of 485.84 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole
PubChem CID66844072
Molecular FormulaC22H18BrClN4S
Molecular Weight485.84 g/mol
Exact Mass484.01
IUPAC Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrClN4S/c1-13-19(22-26-25-21(29-22)15-5-4-6-15)27-28(18-8-3-2-7-17(18)24)20(13)14-9-11-16(23)12-10-14/h2-3,7-12,15H,4-6H2,1H3
InChIKeyBSYMQVGAIJIWAR-UHFFFAOYSA-N
XLogP7.05
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
CID 17025628
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
CID 45254852
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 66844327
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclohexyl-1,3-thiazole
CID 66844147
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
CID 66844617
3,5-bis(4-bromophenyl)-1-(2-ethylphenyl)-4-methylpyrazole
CID 19587237
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
CID 66844158
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45256246
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
CID 66844283
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 45256424

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole (CID 66844072) is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole is Cc1c(-c2nnc(C3CCC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole?
The InChIKey is BSYMQVGAIJIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4S/c1-13-19(22-26-25-21(29-22)15-5-4-6-15)27-28(18-8-3-2-7-17(18)24)20(13)14-9-11-16(23)12-10-14/h2-3,7-12,15H,4-6H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole?
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole has a molecular weight of 485.84 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-thiadiazole is sourced from PubChem (CID 66844072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).