2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid

C16H17N5O6 — CID 118511868

IUPAC2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1(C)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
InChIInChI=1S/C16H17N5O6/c1-10(22)27-13(14(23)24)16(2)15(25)20(7-8-26-16)12-4-6-21(19-12)11-3-5-17-18-9-11/h3-6,9,13H,7-8H2,1-2H3,(H,23,24)
InChIKeyDDIFIFSUIORXGY-UHFFFAOYSA-N
MW375.34 g/mol
LogP-0.20
Rot. Bonds5

About 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid

2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid (PubChem CID 118511868) has the molecular formula C16H17N5O6 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid
PubChem CID118511868
Molecular FormulaC16H17N5O6
Molecular Weight375.34 g/mol
Exact Mass375.12
IUPAC Name2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1(C)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
InChIInChI=1S/C16H17N5O6/c1-10(22)27-13(14(23)24)16(2)15(25)20(7-8-26-16)12-4-6-21(19-12)11-3-5-17-18-9-11/h3-6,9,13H,7-8H2,1-2H3,(H,23,24)
InChIKeyDDIFIFSUIORXGY-UHFFFAOYSA-N
XLogP-0.20
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid (CID 118511868) is 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid is CC(=O)OC(C(=O)O)C1(C)OCCN(c2ccn(-c3ccnnc3)n2)C1=O.
What is the InChIKey of 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid?
The InChIKey is DDIFIFSUIORXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6/c1-10(22)27-13(14(23)24)16(2)15(25)20(7-8-26-16)12-4-6-21(19-12)11-3-5-17-18-9-11/h3-6,9,13H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid?
2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid has a molecular weight of 375.34 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 118511868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).