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

C22H14BrCl2F3N4OS2 — CID 45255052

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H14BrCl2F3N4OS2/c1-35(33)18-16(19-29-30-20(34-19)21(8-9-21)22(26,27)28)31-32(15-7-6-13(24)10-14(15)25)17(18)11-2-4-12(23)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeyFEULWFCGIDQMOM-UHFFFAOYSA-N
MW622.32 g/mol
LogP7.46
Rot. Bonds5

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

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 45255052) has the molecular formula C22H14BrCl2F3N4OS2 and a molecular weight of 622.32 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID45255052
Molecular FormulaC22H14BrCl2F3N4OS2
Molecular Weight622.32 g/mol
Exact Mass619.91
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H14BrCl2F3N4OS2/c1-35(33)18-16(19-29-30-20(34-19)21(8-9-21)22(26,27)28)31-32(15-7-6-13(24)10-14(15)25)17(18)11-2-4-12(23)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeyFEULWFCGIDQMOM-UHFFFAOYSA-N
XLogP7.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.32
LogP ≤ 57.46
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-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 45255052) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is CS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is FEULWFCGIDQMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2F3N4OS2/c1-35(33)18-16(19-29-30-20(34-19)21(8-9-21)22(26,27)28)31-32(15-7-6-13(24)10-14(15)25)17(18)11-2-4-12(23)5-3-11/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 622.32 g/mol, XLogP of 7.46, 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-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45255052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).