5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide

C24H24N4O3 — CID 167466540

IUPAC5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide
SMILESCN(C[C@@H](O)Cc1ccccc1)C(=O)c1cncc(C#Cc2cnn3c2COCC3)c1
InChIInChI=1S/C24H24N4O3/c1-27(16-22(29)12-18-5-3-2-4-6-18)24(30)21-11-19(13-25-14-21)7-8-20-15-26-28-9-10-31-17-23(20)28/h2-6,11,13-15,22,29H,9-10,12,16-17H2,1H3/t22-/m0/s1
InChIKeyUBQITRYOTQZHEF-QFIPXVFZSA-N
MW416.48 g/mol
LogP1.88
Rot. Bonds5

About 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide

5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide (PubChem CID 167466540) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide
PubChem CID167466540
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide
SMILESCN(C[C@@H](O)Cc1ccccc1)C(=O)c1cncc(C#Cc2cnn3c2COCC3)c1
InChIInChI=1S/C24H24N4O3/c1-27(16-22(29)12-18-5-3-2-4-6-18)24(30)21-11-19(13-25-14-21)7-8-20-15-26-28-9-10-31-17-23(20)28/h2-6,11,13-15,22,29H,9-10,12,16-17H2,1H3/t22-/m0/s1
InChIKeyUBQITRYOTQZHEF-QFIPXVFZSA-N
XLogP1.88
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide (CID 167466540) is 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide is CN(C[C@@H](O)Cc1ccccc1)C(=O)c1cncc(C#Cc2cnn3c2COCC3)c1.
What is the InChIKey of 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide?
The InChIKey is UBQITRYOTQZHEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-27(16-22(29)12-18-5-3-2-4-6-18)24(30)21-11-19(13-25-14-21)7-8-20-15-26-28-9-10-31-17-23(20)28/h2-6,11,13-15,22,29H,9-10,12,16-17H2,1H3/t22-/m0/s1.
What are the key properties of 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide?
5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)ethynyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 167466540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).