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

C18H22N6O — CID 139942549

IUPAC4-[[4-[2-(dimethylamino)ethyl]-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)c1CCN(C)C
InChIInChI=1S/C18H22N6O/c1-11-13(7-9-24(3)4)12(2)20-16(11)10-14-17(22-23-18(14)25)15-6-5-8-19-21-15/h5-6,8,10,20H,7,9H2,1-4H3,(H,23,25)
InChIKeyAJFQVWLIIZRPCT-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.44
Rot. Bonds5

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

4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 139942549) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
PubChem CID139942549
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name4-[[4-[2-(dimethylamino)ethyl]-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)c1CCN(C)C
InChIInChI=1S/C18H22N6O/c1-11-13(7-9-24(3)4)12(2)20-16(11)10-14-17(22-23-18(14)25)15-6-5-8-19-21-15/h5-6,8,10,20H,7,9H2,1-4H3,(H,23,25)
InChIKeyAJFQVWLIIZRPCT-UHFFFAOYSA-N
XLogP1.44
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 139942549) is 4-[[4-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-[2-(dimethylamino)ethyl]-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)c1CCN(C)C.
What is the InChIKey of 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is AJFQVWLIIZRPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-13(7-9-24(3)4)12(2)20-16(11)10-14-17(22-23-18(14)25)15-6-5-8-19-21-15/h5-6,8,10,20H,7,9H2,1-4H3,(H,23,25).
What are the key properties of 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 338.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 139942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).