(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine

C17H19N5O — CID 128976520

IUPAC(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
SMILESc1ccc(-n2nccc2[C@H]2OCC[C@@H]2NCc2ncc[nH]2)cc1
InChIInChI=1S/C17H19N5O/c1-2-4-13(5-3-1)22-15(6-8-21-22)17-14(7-11-23-17)20-12-16-18-9-10-19-16/h1-6,8-10,14,17,20H,7,11-12H2,(H,18,19)/t14-,17-/m0/s1
InChIKeyQDBKOCUYYBQHJO-YOEHRIQHSA-N
MW309.37 g/mol
LogP2.22
Rot. Bonds5

About (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine

(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine (PubChem CID 128976520) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
PubChem CID128976520
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine
SMILESc1ccc(-n2nccc2[C@H]2OCC[C@@H]2NCc2ncc[nH]2)cc1
InChIInChI=1S/C17H19N5O/c1-2-4-13(5-3-1)22-15(6-8-21-22)17-14(7-11-23-17)20-12-16-18-9-10-19-16/h1-6,8-10,14,17,20H,7,11-12H2,(H,18,19)/t14-,17-/m0/s1
InChIKeyQDBKOCUYYBQHJO-YOEHRIQHSA-N
XLogP2.22
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine (CID 128976520) is (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine is c1ccc(-n2nccc2[C@H]2OCC[C@@H]2NCc2ncc[nH]2)cc1.
What is the InChIKey of (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
The InChIKey is QDBKOCUYYBQHJO-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-4-13(5-3-1)22-15(6-8-21-22)17-14(7-11-23-17)20-12-16-18-9-10-19-16/h1-6,8-10,14,17,20H,7,11-12H2,(H,18,19)/t14-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine?
(2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine has a molecular weight of 309.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1H-imidazol-2-ylmethyl)-2-(2-phenylpyrazol-3-yl)oxolan-3-amine is sourced from PubChem (CID 128976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).