3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one

C16H16BrN5O3 — CID 139226151

IUPAC3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=NN(C(=O)CNC2CC(c3ccc(Br)cc3)=NNC2=O)C(=O)C1
InChIInChI=1S/C16H16BrN5O3/c1-9-6-14(23)22(21-9)15(24)8-18-13-7-12(19-20-16(13)25)10-2-4-11(17)5-3-10/h2-5,13,18H,6-8H2,1H3,(H,20,25)
InChIKeyUBWQLDVCPFVKER-UHFFFAOYSA-N
MW406.24 g/mol
LogP0.77
Rot. Bonds4

About 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one

3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 139226151) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID139226151
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=NN(C(=O)CNC2CC(c3ccc(Br)cc3)=NNC2=O)C(=O)C1
InChIInChI=1S/C16H16BrN5O3/c1-9-6-14(23)22(21-9)15(24)8-18-13-7-12(19-20-16(13)25)10-2-4-11(17)5-3-10/h2-5,13,18H,6-8H2,1H3,(H,20,25)
InChIKeyUBWQLDVCPFVKER-UHFFFAOYSA-N
XLogP0.77
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Bromo-N-[1-methyl-2-phenyl-eth-(E)-ylidene-hydrazinocarbonylmethyl]-benzamide
CID 6110424
N-[2-(dimethylamino)ethyl]-2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetamide
CID 15994478
(3S,4R)-N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 25108279
(2S)-N-[(E)-(4-bromophenyl)methylideneamino]-5-oxopyrrolidine-2-carboxamide
CID 9697572
N-[(E)-(4-bromophenyl)methyleneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71466626
N-Butyl-2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetamide
CID 15994475
N-cyclopentyl-2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetamide
CID 20968276
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71598179
(2S)-N-cyclopentyl-2-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethylamino]propanamide
CID 95132469
2-[[3-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]amino]acetohydrazide
CID 139226150
3-(4-bromophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]-4,5-dihydro-1H-pyridazin-6-one
CID 139226153
6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one
CID 139226169

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one (CID 139226151) is 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one is CC1=NN(C(=O)CNC2CC(c3ccc(Br)cc3)=NNC2=O)C(=O)C1.
What is the InChIKey of 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UBWQLDVCPFVKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-9-6-14(23)22(21-9)15(24)8-18-13-7-12(19-20-16(13)25)10-2-4-11(17)5-3-10/h2-5,13,18H,6-8H2,1H3,(H,20,25).
What are the key properties of 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one?
3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 406.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 139226151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).