(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one

C21H26N6O — CID 135723967

IUPAC(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c1C1CC1
InChIInChI=1S/C21H26N6O/c1-4-27(5-2)12-17-13(3)24-18(19(17)14-6-7-14)10-16-20(25-26-21(16)28)15-8-9-22-23-11-15/h8-11,14,24H,4-7,12H2,1-3H3,(H,26,28)/b16-10+
InChIKeyASFBQBOFSJQETR-MHWRWJLKSA-N
MW378.48 g/mol
LogP2.75
Rot. Bonds7

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

(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (PubChem CID 135723967) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
PubChem CID135723967
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c1C1CC1
InChIInChI=1S/C21H26N6O/c1-4-27(5-2)12-17-13(3)24-18(19(17)14-6-7-14)10-16-20(25-26-21(16)28)15-8-9-22-23-11-15/h8-11,14,24H,4-7,12H2,1-3H3,(H,26,28)/b16-10+
InChIKeyASFBQBOFSJQETR-MHWRWJLKSA-N
XLogP2.75
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.75
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 (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (CID 135723967) is (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is CCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c1C1CC1.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The InChIKey is ASFBQBOFSJQETR-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H26N6O/c1-4-27(5-2)12-17-13(3)24-18(19(17)14-6-7-14)10-16-20(25-26-21(16)28)15-8-9-22-23-11-15/h8-11,14,24H,4-7,12H2,1-3H3,(H,26,28)/b16-10+.
What are the key properties of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one has a molecular weight of 378.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).