(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

C20H26N6O — CID 135723985

IUPAC(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c1C
InChIInChI=1S/C20H26N6O/c1-6-26(7-2)14(5)18-12(3)17(22-13(18)4)11-15-19(24-25-20(15)27)16-9-8-10-21-23-16/h8-11,14,22H,6-7H2,1-5H3,(H,25,27)/b15-11+
InChIKeyUAWSTCSDOUUKLL-RVDMUPIBSA-N
MW366.47 g/mol
LogP2.74
Rot. Bonds6

About (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 135723985) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
PubChem CID135723985
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c1C
InChIInChI=1S/C20H26N6O/c1-6-26(7-2)14(5)18-12(3)17(22-13(18)4)11-15-19(24-25-20(15)27)16-9-8-10-21-23-16/h8-11,14,22H,6-7H2,1-5H3,(H,25,27)/b15-11+
InChIKeyUAWSTCSDOUUKLL-RVDMUPIBSA-N
XLogP2.74
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-Ethyl-4-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872295
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(3-pyridinylmethylene)benzohydrazide
CID 6874623
5-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5726253
3-(Propan-2-YL)-N'-[(1E)-1-(pyridin-4-YL)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 44723927
4-[4-(2-Diethylamino-ethyl)-3,5-dimethyl-1H-pyrrol-2-ylmethylene]-5-pyrazin-2-yl-2,4-dihydro-pyrazol-3-one
CID 136048734
5-(propan-2-yl)-N'-[(E)-pyridin-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide
CID 6881196
4-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-(pyrazin-2-yl)-1H-pyrazol-5(4H)-one
CID 135532699
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(4-pyridinylmethylene)benzohydrazide
CID 6874622
3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
CID 25106803
1-[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 168274835
3',5'-Dimethyl-1'-phenyl-N'-[(E)-(pyridin-3-YL)methylidene]-1H,1'H-[3,4'-bipyrazole]-5-carbohydrazide
CID 46497904
N'-[(E)-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]pyridine-4-carbohydrazide
CID 6909351

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 135723985) is (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is CCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c1C.
What is the InChIKey of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is UAWSTCSDOUUKLL-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H26N6O/c1-6-26(7-2)14(5)18-12(3)17(22-13(18)4)11-15-19(24-25-20(15)27)16-9-8-10-21-23-16/h8-11,14,22H,6-7H2,1-5H3,(H,25,27)/b15-11+.
What are the key properties of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).