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

C27H18BrCl3N4O2S — CID 45254652

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCS(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H18BrCl3N4O2S/c1-38(36)24-22(25-32-33-26(37-25)27(12-13-27)16-4-8-18(29)9-5-16)34-35(21-11-10-19(30)14-20(21)31)23(24)15-2-6-17(28)7-3-15/h2-11,14H,12-13H2,1H3
InChIKeyFHJQTJSPHBXJJT-UHFFFAOYSA-N
MW648.80 g/mol
LogP8.13
Rot. Bonds6

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

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole (PubChem CID 45254652) has the molecular formula C27H18BrCl3N4O2S and a molecular weight of 648.80 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole
PubChem CID45254652
Molecular FormulaC27H18BrCl3N4O2S
Molecular Weight648.80 g/mol
Exact Mass645.94
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCS(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H18BrCl3N4O2S/c1-38(36)24-22(25-32-33-26(37-25)27(12-13-27)16-4-8-18(29)9-5-16)34-35(21-11-10-19(30)14-20(21)31)23(24)15-2-6-17(28)7-3-15/h2-11,14H,12-13H2,1H3
InChIKeyFHJQTJSPHBXJJT-UHFFFAOYSA-N
XLogP8.13
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-1,3,4-oxadiazole
CID 66844002
2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-oxadiazole
CID 45485171
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
CID 66844161
2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole
CID 45255680
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole
CID 66844119
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-oxadiazole
CID 25150039
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 58361089
5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole
CID 91151274
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45256051
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45486114
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 66844365

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole (CID 45254652) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole is CS(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)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-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole?
The InChIKey is FHJQTJSPHBXJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrCl3N4O2S/c1-38(36)24-22(25-32-33-26(37-25)27(12-13-27)16-4-8-18(29)9-5-16)34-35(21-11-10-19(30)14-20(21)31)23(24)15-2-6-17(28)7-3-15/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole has a molecular weight of 648.80 g/mol, XLogP of 8.13, 6 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-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 45254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).