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

C15H22N4O2 — CID 59938572

IUPAC3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCCCC1=NNC(=O)C1=Cc1c(CCCC)[nH][nH]c1=O
InChIInChI=1S/C15H22N4O2/c1-3-5-7-12-10(14(20)18-16-12)9-11-13(8-6-4-2)17-19-15(11)21/h9H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyDEUXVEYWJCDIRT-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.11
Rot. Bonds7

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

3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 59938572) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
PubChem CID59938572
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCCCCC1=NNC(=O)C1=Cc1c(CCCC)[nH][nH]c1=O
InChIInChI=1S/C15H22N4O2/c1-3-5-7-12-10(14(20)18-16-12)9-11-13(8-6-4-2)17-19-15(11)21/h9H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyDEUXVEYWJCDIRT-UHFFFAOYSA-N
XLogP2.11
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.11
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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Related Compounds

(4Z)-5-ethyl-4-[(5-ethyl-2-methyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2-methylpyrazol-3-one
CID 20748021
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 53669673
3-methyl-4-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-1-enylidene]-1H-pyrazol-5-one
CID 53825771
3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 54068186
3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 54460368
(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 59037839
3-methyl-4-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-5-one
CID 59077387
(4Z)-3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59904780
3-ethyl-4-[(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59922816
(4Z)-3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 59929386
3-ethyl-4-[3-(3-ethyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-5-one
CID 60092004
3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 89240587

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (CID 59938572) is 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is CCCCC1=NNC(=O)C1=Cc1c(CCCC)[nH][nH]c1=O.
What is the InChIKey of 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is DEUXVEYWJCDIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-5-7-12-10(14(20)18-16-12)9-11-13(8-6-4-2)17-19-15(11)21/h9H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 290.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 59938572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).