5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C13H17BrN6O — CID 120960909

IUPAC5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2n[nH]c(C3CC3)c2Br)n1
InChIInChI=1S/C13H17BrN6O/c1-20-5-4-15-6-8(20)12-16-13(21-19-12)11-9(14)10(17-18-11)7-2-3-7/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyWJGRLHHBKQGZJT-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.68
Rot. Bonds3

About 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120960909) has the molecular formula C13H17BrN6O and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120960909
Molecular FormulaC13H17BrN6O
Molecular Weight353.22 g/mol
Exact Mass352.06
IUPAC Name5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2n[nH]c(C3CC3)c2Br)n1
InChIInChI=1S/C13H17BrN6O/c1-20-5-4-15-6-8(20)12-16-13(21-19-12)11-9(14)10(17-18-11)7-2-3-7/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyWJGRLHHBKQGZJT-UHFFFAOYSA-N
XLogP1.68
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120960909) is 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2n[nH]c(C3CC3)c2Br)n1.
What is the InChIKey of 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is WJGRLHHBKQGZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O/c1-20-5-4-15-6-8(20)12-16-13(21-19-12)11-9(14)10(17-18-11)7-2-3-7/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 353.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120960909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).