(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

C17H21N5O2 — CID 95759561

IUPAC(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccccc1-c1noc(CN[C@H](C)[C@H](C)n2cccn2)n1
InChIInChI=1S/C17H21N5O2/c1-12(13(2)22-10-6-9-19-22)18-11-16-20-17(21-24-16)14-7-4-5-8-15(14)23-3/h4-10,12-13,18H,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyHTEKXRFSFRUOEY-OLZOCXBDSA-N
MW327.39 g/mol
LogP2.68
Rot. Bonds7

About (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95759561) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95759561
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccccc1-c1noc(CN[C@H](C)[C@H](C)n2cccn2)n1
InChIInChI=1S/C17H21N5O2/c1-12(13(2)22-10-6-9-19-22)18-11-16-20-17(21-24-16)14-7-4-5-8-15(14)23-3/h4-10,12-13,18H,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyHTEKXRFSFRUOEY-OLZOCXBDSA-N
XLogP2.68
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95347531
(2R,3R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95613865
(2S,3R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95613864
(2S,3R)-3-pyrazol-1-yl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95345421
(2S,3R)-3-pyrazol-1-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95351937
(2R,3S)-3-pyrazol-1-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95351940
(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759601
(2S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95292873
3-(2,4-dimethoxyphenyl)-5-(2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole
CID 138000258
2-methoxy-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157574
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95280025

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95759561) is (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is COc1ccccc1-c1noc(CN[C@H](C)[C@H](C)n2cccn2)n1.
What is the InChIKey of (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is HTEKXRFSFRUOEY-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12(13(2)22-10-6-9-19-22)18-11-16-20-17(21-24-16)14-7-4-5-8-15(14)23-3/h4-10,12-13,18H,11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 327.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95759561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).