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

C16H18N6O — CID 135724037

IUPAC(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)cc1CN(C)C
InChIInChI=1S/C16H18N6O/c1-10-11(9-22(2)3)7-12(18-10)8-13-15(20-21-16(13)23)14-5-4-6-17-19-14/h4-8,18H,9H2,1-3H3,(H,21,23)/b13-8+
InChIKeyITSIISWGRRYFPY-MDWZMJQESA-N
MW310.36 g/mol
LogP1.09
Rot. Bonds4

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

(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 135724037) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
PubChem CID135724037
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)cc1CN(C)C
InChIInChI=1S/C16H18N6O/c1-10-11(9-22(2)3)7-12(18-10)8-13-15(20-21-16(13)23)14-5-4-6-17-19-14/h4-8,18H,9H2,1-3H3,(H,21,23)/b13-8+
InChIKeyITSIISWGRRYFPY-MDWZMJQESA-N
XLogP1.09
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.09
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-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 135724037) is (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)cc1CN(C)C.
What is the InChIKey of (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is ITSIISWGRRYFPY-MDWZMJQESA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-11(9-22(2)3)7-12(18-10)8-13-15(20-21-16(13)23)14-5-4-6-17-19-14/h4-8,18H,9H2,1-3H3,(H,21,23)/b13-8+.
What are the key properties of (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 310.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).