[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

C13H21N5O2 — CID 116704110

IUPAC[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCOC(c1noc(C(N)c2cnn(C)c2)n1)C(C)(C)C
InChIInChI=1S/C13H21N5O2/c1-13(2,3)10(19-5)11-16-12(20-17-11)9(14)8-6-15-18(4)7-8/h6-7,9-10H,14H2,1-5H3
InChIKeyRVWJRTGGRBXNSM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds4

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

[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (PubChem CID 116704110) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
PubChem CID116704110
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCOC(c1noc(C(N)c2cnn(C)c2)n1)C(C)(C)C
InChIInChI=1S/C13H21N5O2/c1-13(2,3)10(19-5)11-16-12(20-17-11)9(14)8-6-15-18(4)7-8/h6-7,9-10H,14H2,1-5H3
InChIKeyRVWJRTGGRBXNSM-UHFFFAOYSA-N
XLogP1.58
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine with MolForge

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Related Compounds

(1S)-1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565578
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 116808077
[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 112754191
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288850
(1-methylpyrazol-4-yl)-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115288903
[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288896
(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
(1-methylpyrazol-4-yl)-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 113279657
[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288859
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288886
1-cyclopropyl-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116704058

Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (CID 116704110) is [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is COC(c1noc(C(N)c2cnn(C)c2)n1)C(C)(C)C.
What is the InChIKey of [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is RVWJRTGGRBXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-13(2,3)10(19-5)11-16-12(20-17-11)9(14)8-6-15-18(4)7-8/h6-7,9-10H,14H2,1-5H3.
What are the key properties of [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 279.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 116704110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).