1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C15H15BrClN5O — CID 120862287

IUPAC1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cnn(-c4cccc(Br)c4)c3)n2)CCC1
InChIInChI=1S/C15H14BrN5O.ClH/c16-11-3-1-4-12(7-11)21-9-10(8-18-21)13-19-14(20-22-13)15(17)5-2-6-15;/h1,3-4,7-9H,2,5-6,17H2;1H
InChIKeySPPLVCHCJCMBGJ-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862287) has the molecular formula C15H15BrClN5O and a molecular weight of 396.68 g/mol. Its IUPAC name is 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862287
Molecular FormulaC15H15BrClN5O
Molecular Weight396.68 g/mol
Exact Mass395.01
IUPAC Name1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cnn(-c4cccc(Br)c4)c3)n2)CCC1
InChIInChI=1S/C15H14BrN5O.ClH/c16-11-3-1-4-12(7-11)21-9-10(8-18-21)13-19-14(20-22-13)15(17)5-2-6-15;/h1,3-4,7-9H,2,5-6,17H2;1H
InChIKeySPPLVCHCJCMBGJ-UHFFFAOYSA-N
XLogP3.44
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862087
1-[5-(1-pyridin-3-ylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855607
1-[5-[1-(4-chlorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861310
1-[5-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850699
1-[5-[4-(4-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852450
1-[5-(1-tert-butylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120854261
1-[5-[1-(3-chlorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862151
1-[5-(2-pyrazol-1-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860738
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859870
1-[5-(5-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860423
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862287) is 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3cnn(-c4cccc(Br)c4)c3)n2)CCC1.
What is the InChIKey of 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is SPPLVCHCJCMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O.ClH/c16-11-3-1-4-12(7-11)21-9-10(8-18-21)13-19-14(20-22-13)15(17)5-2-6-15;/h1,3-4,7-9H,2,5-6,17H2;1H.
What are the key properties of 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 396.68 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).