3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one

C12H16N4O2 — CID 54068186

IUPAC3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCCCC1=NNC(=O)C1=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C12H16N4O2/c1-3-4-5-10-9(12(18)16-14-10)6-8-7(2)13-15-11(8)17/h6H,3-5H2,1-2H3,(H,16,18)(H2,13,15,17)
InChIKeyBDLDMLJSXMQADV-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.07
Rot. Bonds4

About 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one

3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 54068186) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
PubChem CID54068186
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCCCC1=NNC(=O)C1=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C12H16N4O2/c1-3-4-5-10-9(12(18)16-14-10)6-8-7(2)13-15-11(8)17/h6H,3-5H2,1-2H3,(H,16,18)(H2,13,15,17)
InChIKeyBDLDMLJSXMQADV-UHFFFAOYSA-N
XLogP1.07
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (CID 54068186) is 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is CCCCC1=NNC(=O)C1=Cc1c(C)[nH][nH]c1=O.
What is the InChIKey of 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is BDLDMLJSXMQADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-4-5-10-9(12(18)16-14-10)6-8-7(2)13-15-11(8)17/h6H,3-5H2,1-2H3,(H,16,18)(H2,13,15,17).
What are the key properties of 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 54068186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).