(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine

C18H29N5O — CID 128980770

IUPAC(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCc1nn(C(C)(C)C)c(C)c1CN[C@H]1CCO[C@@H]1c1nccn1C
InChIInChI=1S/C18H29N5O/c1-12-14(13(2)23(21-12)18(3,4)5)11-20-15-7-10-24-16(15)17-19-8-9-22(17)6/h8-9,15-16,20H,7,10-11H2,1-6H3/t15-,16-/m0/s1
InChIKeyHIYIAWRFXMUEBQ-HOTGVXAUSA-N
MW331.46 g/mol
LogP2.61
Rot. Bonds4

About (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine

(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine (PubChem CID 128980770) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
PubChem CID128980770
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCc1nn(C(C)(C)C)c(C)c1CN[C@H]1CCO[C@@H]1c1nccn1C
InChIInChI=1S/C18H29N5O/c1-12-14(13(2)23(21-12)18(3,4)5)11-20-15-7-10-24-16(15)17-19-8-9-22(17)6/h8-9,15-16,20H,7,10-11H2,1-6H3/t15-,16-/m0/s1
InChIKeyHIYIAWRFXMUEBQ-HOTGVXAUSA-N
XLogP2.61
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine (CID 128980770) is (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine is Cc1nn(C(C)(C)C)c(C)c1CN[C@H]1CCO[C@@H]1c1nccn1C.
What is the InChIKey of (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The InChIKey is HIYIAWRFXMUEBQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N5O/c1-12-14(13(2)23(21-12)18(3,4)5)11-20-15-7-10-24-16(15)17-19-8-9-22(17)6/h8-9,15-16,20H,7,10-11H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
(2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine has a molecular weight of 331.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 128980770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).