N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine

C17H27N5O2 — CID 128970291

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
SMILESCc1noc([C@@H]2CC[C@H](CNCc3cn(C)nc3C(C)(C)C)O2)n1
InChIInChI=1S/C17H27N5O2/c1-11-19-16(24-21-11)14-7-6-13(23-14)9-18-8-12-10-22(5)20-15(12)17(2,3)4/h10,13-14,18H,6-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyVBMAAINFAYEZOR-KGLIPLIRSA-N
MW333.44 g/mol
LogP2.42
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine (PubChem CID 128970291) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
PubChem CID128970291
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
SMILESCc1noc([C@@H]2CC[C@H](CNCc3cn(C)nc3C(C)(C)C)O2)n1
InChIInChI=1S/C17H27N5O2/c1-11-19-16(24-21-11)14-7-6-13(23-14)9-18-8-12-10-22(5)20-15(12)17(2,3)4/h10,13-14,18H,6-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyVBMAAINFAYEZOR-KGLIPLIRSA-N
XLogP2.42
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine (CID 128970291) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine is Cc1noc([C@@H]2CC[C@H](CNCc3cn(C)nc3C(C)(C)C)O2)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine?
The InChIKey is VBMAAINFAYEZOR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11-19-16(24-21-11)14-7-6-13(23-14)9-18-8-12-10-22(5)20-15(12)17(2,3)4/h10,13-14,18H,6-9H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine has a molecular weight of 333.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine is sourced from PubChem (CID 128970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).