3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one

C19H14BrClN4O2 — CID 164616594

IUPAC3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCc2cn(-c3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H14BrClN4O2/c20-14-4-8-16(9-5-14)25-11-13(3-10-17-22-19(26)27-24-17)18(23-25)12-1-6-15(21)7-2-12/h1-2,4-9,11H,3,10H2,(H,22,24,26)
InChIKeyBQQSHAAXQCDDLA-UHFFFAOYSA-N
MW445.70 g/mol
LogP4.42
Rot. Bonds5

About 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 164616594) has the molecular formula C19H14BrClN4O2 and a molecular weight of 445.70 g/mol. Its IUPAC name is 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID164616594
Molecular FormulaC19H14BrClN4O2
Molecular Weight445.70 g/mol
Exact Mass444.00
IUPAC Name3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCc2cn(-c3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H14BrClN4O2/c20-14-4-8-16(9-5-14)25-11-13(3-10-17-22-19(26)27-24-17)18(23-25)12-1-6-15(21)7-2-12/h1-2,4-9,11H,3,10H2,(H,22,24,26)
InChIKeyBQQSHAAXQCDDLA-UHFFFAOYSA-N
XLogP4.42
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 164616594) is 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(CCc2cn(-c3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BQQSHAAXQCDDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4O2/c20-14-4-8-16(9-5-14)25-11-13(3-10-17-22-19(26)27-24-17)18(23-25)12-1-6-15(21)7-2-12/h1-2,4-9,11H,3,10H2,(H,22,24,26).
What are the key properties of 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 445.70 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 164616594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).