(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one

C17H15ClN4O — CID 11209599

IUPAC(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2ccc(Cl)cc2)nn2ncccc12
InChIInChI=1S/C17H15ClN4O/c1-21(2)11-9-15(23)16-14-4-3-10-19-22(14)20-17(16)12-5-7-13(18)8-6-12/h3-11H,1-2H3/b11-9+
InChIKeyYGFVQHSLNDBNRG-PKNBQFBNSA-N
MW326.79 g/mol
LogP3.31
Rot. Bonds4

About (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 11209599) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID11209599
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(-c2ccc(Cl)cc2)nn2ncccc12
InChIInChI=1S/C17H15ClN4O/c1-21(2)11-9-15(23)16-14-4-3-10-19-22(14)20-17(16)12-5-7-13(18)8-6-12/h3-11H,1-2H3/b11-9+
InChIKeyYGFVQHSLNDBNRG-PKNBQFBNSA-N
XLogP3.31
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 11209599) is (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1c(-c2ccc(Cl)cc2)nn2ncccc12.
What is the InChIKey of (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is YGFVQHSLNDBNRG-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-21(2)11-9-15(23)16-14-4-3-10-19-22(14)20-17(16)12-5-7-13(18)8-6-12/h3-11H,1-2H3/b11-9+.
What are the key properties of (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 326.79 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 11209599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).