2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide

C18H19ClN4O3 — CID 58442875

IUPAC2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide
SMILESO=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccccc2Cl)n1
InChIInChI=1S/C18H19ClN4O3/c19-14-3-1-2-4-15(14)23-8-6-16(21-23)20-17(24)10-12-5-7-22-13(9-12)11-26-18(22)25/h1-4,6,8,12-13H,5,7,9-11H2,(H,20,21,24)/t12-,13+/m0/s1
InChIKeyAUBOMPAOVCFVSI-QWHCGFSZSA-N
MW374.83 g/mol
LogP3.09
Rot. Bonds4

About 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide

2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide (PubChem CID 58442875) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide
PubChem CID58442875
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide
SMILESO=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccccc2Cl)n1
InChIInChI=1S/C18H19ClN4O3/c19-14-3-1-2-4-15(14)23-8-6-16(21-23)20-17(24)10-12-5-7-22-13(9-12)11-26-18(22)25/h1-4,6,8,12-13H,5,7,9-11H2,(H,20,21,24)/t12-,13+/m0/s1
InChIKeyAUBOMPAOVCFVSI-QWHCGFSZSA-N
XLogP3.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide (CID 58442875) is 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide is O=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide?
The InChIKey is AUBOMPAOVCFVSI-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c19-14-3-1-2-4-15(14)23-8-6-16(21-23)20-17(24)10-12-5-7-22-13(9-12)11-26-18(22)25/h1-4,6,8,12-13H,5,7,9-11H2,(H,20,21,24)/t12-,13+/m0/s1.
What are the key properties of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide?
2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide has a molecular weight of 374.83 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 58442875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).