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

C22H22N6O — CID 152770439

IUPAC4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cccnn2)c(C)c1CCNc1ccccc1
InChIInChI=1S/C22H22N6O/c1-14-17(10-12-23-16-7-4-3-5-8-16)15(2)25-20(14)13-18-21(27-28-22(18)29)19-9-6-11-24-26-19/h3-9,11,13,23,25H,10,12H2,1-2H3,(H,28,29)
InChIKeyAWTWOOGAZOXCCT-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.99
Rot. Bonds6

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

4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 152770439) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
PubChem CID152770439
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cccnn2)c(C)c1CCNc1ccccc1
InChIInChI=1S/C22H22N6O/c1-14-17(10-12-23-16-7-4-3-5-8-16)15(2)25-20(14)13-18-21(27-28-22(18)29)19-9-6-11-24-26-19/h3-9,11,13,23,25H,10,12H2,1-2H3,(H,28,29)
InChIKeyAWTWOOGAZOXCCT-UHFFFAOYSA-N
XLogP2.99
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 152770439) is 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cccnn2)c(C)c1CCNc1ccccc1.
What is the InChIKey of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is AWTWOOGAZOXCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-17(10-12-23-16-7-4-3-5-8-16)15(2)25-20(14)13-18-21(27-28-22(18)29)19-9-6-11-24-26-19/h3-9,11,13,23,25H,10,12H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 386.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).