(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one

C23H19N5O2 — CID 11560333

IUPAC(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESCN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3cnc4ccccc4n3)cc2)n1
InChIInChI=1S/C23H19N5O2/c1-27(2)22-13-14-28(26-22)23(30)17-9-7-16(8-10-17)21(29)12-11-18-15-24-19-5-3-4-6-20(19)25-18/h3-15H,1-2H3/b12-11+
InChIKeyURCPFWNQCGQBBE-VAWYXSNFSA-N
MW397.44 g/mol
LogP3.48
Rot. Bonds5

About (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one

(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 11560333) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
PubChem CID11560333
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESCN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3cnc4ccccc4n3)cc2)n1
InChIInChI=1S/C23H19N5O2/c1-27(2)22-13-14-28(26-22)23(30)17-9-7-16(8-10-17)21(29)12-11-18-15-24-19-5-3-4-6-20(19)25-18/h3-15H,1-2H3/b12-11+
InChIKeyURCPFWNQCGQBBE-VAWYXSNFSA-N
XLogP3.48
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (CID 11560333) is (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is CN(C)c1ccn(C(=O)c2ccc(C(=O)/C=C/c3cnc4ccccc4n3)cc2)n1.
What is the InChIKey of (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is URCPFWNQCGQBBE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-27(2)22-13-14-28(26-22)23(30)17-9-7-16(8-10-17)21(29)12-11-18-15-24-19-5-3-4-6-20(19)25-18/h3-15H,1-2H3/b12-11+.
What are the key properties of (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 397.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 11560333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).