2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole

C22H15BrClF3N4S2 — CID 45256773

IUPAC2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrClF3N4S2/c1-32-18-16(19-28-29-20(33-19)21(10-11-21)22(25,26)27)30-31(15-5-3-2-4-14(15)24)17(18)12-6-8-13(23)9-7-12/h2-9H,10-11H2,1H3
InChIKeyZZSUVAWETWAEGD-UHFFFAOYSA-N
MW571.88 g/mol
LogP7.79
Rot. Bonds5

About 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole

2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 45256773) has the molecular formula C22H15BrClF3N4S2 and a molecular weight of 571.88 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID45256773
Molecular FormulaC22H15BrClF3N4S2
Molecular Weight571.88 g/mol
Exact Mass569.96
IUPAC Name2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrClF3N4S2/c1-32-18-16(19-28-29-20(33-19)21(10-11-21)22(25,26)27)30-31(15-5-3-2-4-14(15)24)17(18)12-6-8-13(23)9-7-12/h2-9H,10-11H2,1H3
InChIKeyZZSUVAWETWAEGD-UHFFFAOYSA-N
XLogP7.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 45256773) is 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is CSc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is ZZSUVAWETWAEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClF3N4S2/c1-32-18-16(19-28-29-20(33-19)21(10-11-21)22(25,26)27)30-31(15-5-3-2-4-14(15)24)17(18)12-6-8-13(23)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 571.88 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45256773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).