[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

C14H14BrN5O — CID 103083370

IUPAC[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCc1cc(Br)ccc1-c1noc(C(N)c2cnn(C)c2)n1
InChIInChI=1S/C14H14BrN5O/c1-8-5-10(15)3-4-11(8)13-18-14(21-19-13)12(16)9-6-17-20(2)7-9/h3-7,12H,16H2,1-2H3
InChIKeyLRXJVHMDLXBTAN-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.59
Rot. Bonds3

About [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (PubChem CID 103083370) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
PubChem CID103083370
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCc1cc(Br)ccc1-c1noc(C(N)c2cnn(C)c2)n1
InChIInChI=1S/C14H14BrN5O/c1-8-5-10(15)3-4-11(8)13-18-14(21-19-13)12(16)9-6-17-20(2)7-9/h3-7,12H,16H2,1-2H3
InChIKeyLRXJVHMDLXBTAN-UHFFFAOYSA-N
XLogP2.59
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 107915209
[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288859
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
(1-methylpyrazol-4-yl)-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 115528737
(1-methylpyrazol-4-yl)-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 113279655
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (CID 103083370) is [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is Cc1cc(Br)ccc1-c1noc(C(N)c2cnn(C)c2)n1.
What is the InChIKey of [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is LRXJVHMDLXBTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O/c1-8-5-10(15)3-4-11(8)13-18-14(21-19-13)12(16)9-6-17-20(2)7-9/h3-7,12H,16H2,1-2H3.
What are the key properties of [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 348.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 103083370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).