3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole

C19H21BrN4O2 — CID 77401447

IUPAC3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCOCCn1cc(-c2nc(C(C)(c3ccc(Br)cc3)C3CC3)no2)cn1
InChIInChI=1S/C19H21BrN4O2/c1-19(14-3-4-14,15-5-7-16(20)8-6-15)18-22-17(26-23-18)13-11-21-24(12-13)9-10-25-2/h5-8,11-12,14H,3-4,9-10H2,1-2H3
InChIKeyOWXNXMMYWNNGCK-UHFFFAOYSA-N
MW417.31 g/mol
LogP4.06
Rot. Bonds7

About 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole

3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 77401447) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID77401447
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCOCCn1cc(-c2nc(C(C)(c3ccc(Br)cc3)C3CC3)no2)cn1
InChIInChI=1S/C19H21BrN4O2/c1-19(14-3-4-14,15-5-7-16(20)8-6-15)18-22-17(26-23-18)13-11-21-24(12-13)9-10-25-2/h5-8,11-12,14H,3-4,9-10H2,1-2H3
InChIKeyOWXNXMMYWNNGCK-UHFFFAOYSA-N
XLogP4.06
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 77401447) is 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole is COCCn1cc(-c2nc(C(C)(c3ccc(Br)cc3)C3CC3)no2)cn1.
What is the InChIKey of 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is OWXNXMMYWNNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-19(14-3-4-14,15-5-7-16(20)8-6-15)18-22-17(26-23-18)13-11-21-24(12-13)9-10-25-2/h5-8,11-12,14H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 417.31 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-1-cyclopropylethyl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 77401447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).