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

C17H21N5O — CID 95347531

IUPAC(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1ccccc1-c1noc(CN[C@H](C)[C@@H](C)n2cccn2)n1
InChIInChI=1S/C17H21N5O/c1-12-7-4-5-8-15(12)17-20-16(23-21-17)11-18-13(2)14(3)22-10-6-9-19-22/h4-10,13-14,18H,11H2,1-3H3/t13-,14-/m1/s1
InChIKeyHOJAJJJBYRNJLI-ZIAGYGMSSA-N
MW311.39 g/mol
LogP2.98
Rot. Bonds6

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

(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95347531) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95347531
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1ccccc1-c1noc(CN[C@H](C)[C@@H](C)n2cccn2)n1
InChIInChI=1S/C17H21N5O/c1-12-7-4-5-8-15(12)17-20-16(23-21-17)11-18-13(2)14(3)22-10-6-9-19-22/h4-10,13-14,18H,11H2,1-3H3/t13-,14-/m1/s1
InChIKeyHOJAJJJBYRNJLI-ZIAGYGMSSA-N
XLogP2.98
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759561
(2S,3R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95613864
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 56722162
(2R,3R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95613865
(2S,3R)-3-pyrazol-1-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95351937
(2S,3R)-3-pyrazol-1-yl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95345421
(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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276363
2,2,2-trifluoro-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 78914987
(2R,3S)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95351926
1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 43358487
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95347531) is (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is Cc1ccccc1-c1noc(CN[C@H](C)[C@@H](C)n2cccn2)n1.
What is the InChIKey of (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is HOJAJJJBYRNJLI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-7-4-5-8-15(12)17-20-16(23-21-17)11-18-13(2)14(3)22-10-6-9-19-22/h4-10,13-14,18H,11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 311.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95347531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).