(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine

C21H24N4O — CID 164634764

IUPAC(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
SMILESCNc1ccccc1CN[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1
InChIInChI=1S/C21H24N4O/c1-22-18-10-6-5-7-16(18)15-23-19-12-14-26-21(19)20-11-13-24-25(20)17-8-3-2-4-9-17/h2-11,13,19,21-23H,12,14-15H2,1H3/t19-,21-/m0/s1
InChIKeyJYZSAAFBTXOGEK-FPOVZHCZSA-N
MW348.45 g/mol
LogP3.53
Rot. Bonds6

About (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine

(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine (PubChem CID 164634764) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
PubChem CID164634764
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
SMILESCNc1ccccc1CN[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1
InChIInChI=1S/C21H24N4O/c1-22-18-10-6-5-7-16(18)15-23-19-12-14-26-21(19)20-11-13-24-25(20)17-8-3-2-4-9-17/h2-11,13,19,21-23H,12,14-15H2,1H3/t19-,21-/m0/s1
InChIKeyJYZSAAFBTXOGEK-FPOVZHCZSA-N
XLogP3.53
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine (CID 164634764) is (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine is CNc1ccccc1CN[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The InChIKey is JYZSAAFBTXOGEK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N4O/c1-22-18-10-6-5-7-16(18)15-23-19-12-14-26-21(19)20-11-13-24-25(20)17-8-3-2-4-9-17/h2-11,13,19,21-23H,12,14-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
(2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine has a molecular weight of 348.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-(methylamino)phenyl]methyl]-2-(2-phenylpyrazol-3-yl)oxolan-3-amine is sourced from PubChem (CID 164634764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).