2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole

C24H23BrCl2N4O — CID 66844198

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
SMILESCCCCC(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)o1
InChIInChI=1S/C24H23BrCl2N4O/c1-4-5-6-14(2)23-28-29-24(32-23)21-15(3)22(16-7-9-17(25)10-8-16)31(30-21)20-12-11-18(26)13-19(20)27/h7-14H,4-6H2,1-3H3
InChIKeyMKAZZGHMHQRJPS-UHFFFAOYSA-N
MW534.29 g/mol
LogP8.26
Rot. Bonds7

About 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole (PubChem CID 66844198) has the molecular formula C24H23BrCl2N4O and a molecular weight of 534.29 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
PubChem CID66844198
Molecular FormulaC24H23BrCl2N4O
Molecular Weight534.29 g/mol
Exact Mass532.04
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
SMILESCCCCC(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)o1
InChIInChI=1S/C24H23BrCl2N4O/c1-4-5-6-14(2)23-28-29-24(32-23)21-15(3)22(16-7-9-17(25)10-8-16)31(30-21)20-12-11-18(26)13-19(20)27/h7-14H,4-6H2,1-3H3
InChIKeyMKAZZGHMHQRJPS-UHFFFAOYSA-N
XLogP8.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.29
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole (CID 66844198) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole is CCCCC(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)o1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole?
The InChIKey is MKAZZGHMHQRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N4O/c1-4-5-6-14(2)23-28-29-24(32-23)21-15(3)22(16-7-9-17(25)10-8-16)31(30-21)20-12-11-18(26)13-19(20)27/h7-14H,4-6H2,1-3H3.
What are the key properties of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole has a molecular weight of 534.29 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 66844198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).