4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate

C16H22N4O6 — CID 158460198

IUPAC4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate
SMILESCC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(C2CCCCO2)[nH]c1=O
InChIInChI=1S/C11H16N2O4.C5H6N2O2/c1-2-16-11(15)8-7-13(12-10(8)14)9-5-3-4-6-17-9;1-3(8)4-2-6-7-5(4)9/h7,9H,2-6H2,1H3,(H,12,14);2H,1H3,(H2,6,7,9)
InChIKeyHFBPCWWFNKIVFW-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.96
Rot. Bonds4

About 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate

4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate (PubChem CID 158460198) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate
PubChem CID158460198
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate
SMILESCC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(C2CCCCO2)[nH]c1=O
InChIInChI=1S/C11H16N2O4.C5H6N2O2/c1-2-16-11(15)8-7-13(12-10(8)14)9-5-3-4-6-17-9;1-3(8)4-2-6-7-5(4)9/h7,9H,2-6H2,1H3,(H,12,14);2H,1H3,(H2,6,7,9)
InChIKeyHFBPCWWFNKIVFW-UHFFFAOYSA-N
XLogP0.96
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate (CID 158460198) is 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate is CC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(C2CCCCO2)[nH]c1=O.
What is the InChIKey of 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is HFBPCWWFNKIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4.C5H6N2O2/c1-2-16-11(15)8-7-13(12-10(8)14)9-5-3-4-6-17-9;1-3(8)4-2-6-7-5(4)9/h7,9H,2-6H2,1H3,(H,12,14);2H,1H3,(H2,6,7,9).
What are the key properties of 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate?
4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 158460198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).