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

C29H23BrCl2N4O2 — CID 66844161

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C29H23BrCl2N4O2/c1-3-22-25(27-33-34-28(38-27)29(14-15-29)18-6-11-21(37-2)12-7-18)35-36(24-13-10-20(31)16-23(24)32)26(22)17-4-8-19(30)9-5-17/h4-13,16H,3,14-15H2,1-2H3
InChIKeyTWZXBHAJNTYAMS-UHFFFAOYSA-N
MW610.34 g/mol
LogP8.31
Rot. Bonds7

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

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole (PubChem CID 66844161) has the molecular formula C29H23BrCl2N4O2 and a molecular weight of 610.34 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
PubChem CID66844161
Molecular FormulaC29H23BrCl2N4O2
Molecular Weight610.34 g/mol
Exact Mass608.04
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C29H23BrCl2N4O2/c1-3-22-25(27-33-34-28(38-27)29(14-15-29)18-6-11-21(37-2)12-7-18)35-36(24-13-10-20(31)16-23(24)32)26(22)17-4-8-19(30)9-5-17/h4-13,16H,3,14-15H2,1-2H3
InChIKeyTWZXBHAJNTYAMS-UHFFFAOYSA-N
XLogP8.31
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.34
LogP ≤ 58.31
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)-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-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole
CID 45254652
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-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 66844365
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
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-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-oxadiazole
CID 25150039
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-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 58361089
2-[5-(4-bromophenyl)-1-(2-chlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
CID 66844327
5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole
CID 91151274

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole (CID 66844161) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole is CCc1c(-c2nnc(C3(c4ccc(OC)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-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole?
The InChIKey is TWZXBHAJNTYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl2N4O2/c1-3-22-25(27-33-34-28(38-27)29(14-15-29)18-6-11-21(37-2)12-7-18)35-36(24-13-10-20(31)16-23(24)32)26(22)17-4-8-19(30)9-5-17/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole has a molecular weight of 610.34 g/mol, XLogP of 8.31, 7 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-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 66844161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).