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

C22H15Cl2F3N4OS2 — CID 45255055

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2F3N4OS2/c1-34(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
InChIKeyCFMYMVMZVBVYMK-UHFFFAOYSA-N
MW543.42 g/mol
LogP6.70
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 45255055) has the molecular formula C22H15Cl2F3N4OS2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID45255055
Molecular FormulaC22H15Cl2F3N4OS2
Molecular Weight543.42 g/mol
Exact Mass542.00
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2F3N4OS2/c1-34(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
InChIKeyCFMYMVMZVBVYMK-UHFFFAOYSA-N
XLogP6.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 45255055) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-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(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is CFMYMVMZVBVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4OS2/c1-34(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-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 543.42 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 45255055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).