(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one

C13H14N4O2 — CID 59037839

IUPAC(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\C=CC=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19)/b4-3?,7-5?,10-6-
InChIKeyKJORZCFZNMTJIC-VMRLEATOSA-N
MW258.28 g/mol
LogP1.01
Rot. Bonds3

About (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one

(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (PubChem CID 59037839) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
PubChem CID59037839
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\C=CC=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19)/b4-3?,7-5?,10-6-
InChIKeyKJORZCFZNMTJIC-VMRLEATOSA-N
XLogP1.01
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.01
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 2799575
3-butyl-4-[(3-butyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 59938572
(4E)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 5712810
(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 6710799
(4E)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 18710830
(4Z)-4-[(2E,4E)-5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 22623433
(4Z)-4-[(E)-3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 22623451
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
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 54003218
3-butyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
CID 54068186
4-[3-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-2,5-dimethylpyrazol-3-one
CID 54355286

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (CID 59037839) is (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C\C=CC=Cc1c(C)[nH][nH]c1=O.
What is the InChIKey of (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The InChIKey is KJORZCFZNMTJIC-VMRLEATOSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19)/b4-3?,7-5?,10-6-.
What are the key properties of (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one has a molecular weight of 258.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 59037839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).