(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

C17H17N5O — CID 167854656

IUPAC(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(-c3cccc(-n4cccn4)c3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C17H17N5O/c18-15-9-14(12-8-13(12)15)17-20-16(21-23-17)10-3-1-4-11(7-10)22-6-2-5-19-22/h1-7,12-15H,8-9,18H2/t12-,13+,14-,15+/m0/s1
InChIKeyMFPFKOVKXBHODD-LJISPDSOSA-N
MW307.36 g/mol
LogP2.37
Rot. Bonds3

About (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (PubChem CID 167854656) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
PubChem CID167854656
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(-c3cccc(-n4cccn4)c3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C17H17N5O/c18-15-9-14(12-8-13(12)15)17-20-16(21-23-17)10-3-1-4-11(7-10)22-6-2-5-19-22/h1-7,12-15H,8-9,18H2/t12-,13+,14-,15+/m0/s1
InChIKeyMFPFKOVKXBHODD-LJISPDSOSA-N
XLogP2.37
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The IUPAC name of (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (CID 167854656) is (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.
What is the SMILES notation for (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The canonical SMILES for (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is N[C@@H]1C[C@H](c2nc(-c3cccc(-n4cccn4)c3)no2)[C@H]2C[C@H]21.
What is the InChIKey of (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The InChIKey is MFPFKOVKXBHODD-LJISPDSOSA-N. The full InChI is InChI=1S/C17H17N5O/c18-15-9-14(12-8-13(12)15)17-20-16(21-23-17)10-3-1-4-11(7-10)22-6-2-5-19-22/h1-7,12-15H,8-9,18H2/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine has a molecular weight of 307.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is sourced from PubChem (CID 167854656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).