(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one

C22H30N6O — CID 135723930

IUPAC(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C22H30N6O/c1-14(2)20-17(8-6-7-11-28(4)5)15(3)25-19(20)12-18-21(26-27-22(18)29)16-9-10-23-24-13-16/h9-10,12-14,25H,6-8,11H2,1-5H3,(H,27,29)/b18-12+
InChIKeyUIKZEQXRMSWNQP-LDADJPATSA-N
MW394.52 g/mol
LogP3.04
Rot. Bonds8

About (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one

(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (PubChem CID 135723930) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
PubChem CID135723930
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C22H30N6O/c1-14(2)20-17(8-6-7-11-28(4)5)15(3)25-19(20)12-18-21(26-27-22(18)29)16-9-10-23-24-13-16/h9-10,12-14,25H,6-8,11H2,1-5H3,(H,27,29)/b18-12+
InChIKeyUIKZEQXRMSWNQP-LDADJPATSA-N
XLogP3.04
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one with MolForge

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Related Compounds

3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(3-pyridinylmethylene)benzohydrazide
CID 6874623
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
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
rac-6-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 10221093
(R)-6-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 11161553
1-[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 168274835
US10022354, Example 105
CID 121279606
6-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-4,5-dihydropyridazin-3(2H)-one
CID 9859898
(S)-6-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 54586393
3-[2-Methyl-6-[1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanamide
CID 110255751

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (CID 135723930) is (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c(C(C)C)c1CCCCN(C)C.
What is the InChIKey of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The InChIKey is UIKZEQXRMSWNQP-LDADJPATSA-N. The full InChI is InChI=1S/C22H30N6O/c1-14(2)20-17(8-6-7-11-28(4)5)15(3)25-19(20)12-18-21(26-27-22(18)29)16-9-10-23-24-13-16/h9-10,12-14,25H,6-8,11H2,1-5H3,(H,27,29)/b18-12+.
What are the key properties of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one has a molecular weight of 394.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).