1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione

C8H10N2O3 — CID 15441810

IUPAC1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H10N2O3/c1-4(11)3-6(12)7-5(2)9-10-8(7)13/h3H2,1-2H3,(H2,9,10,13)
InChIKeyHVOFOGMUBFMPDY-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.17
Rot. Bonds3

About 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione

1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione (PubChem CID 15441810) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione
PubChem CID15441810
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H10N2O3/c1-4(11)3-6(12)7-5(2)9-10-8(7)13/h3H2,1-2H3,(H2,9,10,13)
InChIKeyHVOFOGMUBFMPDY-UHFFFAOYSA-N
XLogP0.17
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione?
The IUPAC name of 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione (CID 15441810) is 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione is CC(=O)CC(=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione?
The InChIKey is HVOFOGMUBFMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-4(11)3-6(12)7-5(2)9-10-8(7)13/h3H2,1-2H3,(H2,9,10,13).
What are the key properties of 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione?
1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione has a molecular weight of 182.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 15441810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).