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

C16H13BrN4O3 — CID 139226169

IUPAC6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one
SMILESCC1=NN(C(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)C(=O)C1
InChIInChI=1S/C16H13BrN4O3/c1-10-8-15(23)21(18-10)16(24)9-20-14(22)7-6-13(19-20)11-2-4-12(17)5-3-11/h2-7H,8-9H2,1H3
InChIKeyWNHIFRASDIQEGC-UHFFFAOYSA-N
MW389.21 g/mol
LogP1.81
Rot. Bonds3

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

6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 139226169) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID139226169
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one
SMILESCC1=NN(C(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)C(=O)C1
InChIInChI=1S/C16H13BrN4O3/c1-10-8-15(23)21(18-10)16(24)9-20-14(22)7-6-13(19-20)11-2-4-12(17)5-3-11/h2-7H,8-9H2,1H3
InChIKeyWNHIFRASDIQEGC-UHFFFAOYSA-N
XLogP1.81
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-Dihydro-(1H)-pyrazole derivative, 3d
CID 11637551
methyl [3-(4-bromophenyl)-6-oxopyridazin-1(6H)-yl]acetate
CID 7663432
2-(3-(4-Bromophenyl)-6-oxopyridazin-1(6H)-yl)acetamide
CID 7663464
2-Allyl-6-(4-bromophenyl)pyridazin-3-one
CID 45519746
6-(4-Bromophenyl)-2-prop-2-ynyl-pyridazin-3-one
CID 45519747
N-[(E)-(4-bromophenyl)methyleneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71466626
Methyl 2-(3-(4-bromophenyl)-6-oxo-1(6H)-pyridazinyl)butanoate
CID 44006084
6-(3-Bromophenyl)-2-ethylpyridazin-3-one
CID 7659706
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71598179
2-(3-(4-bromophenyl)-6-oxopyridazin-1(6H)-yl)acetonitrile
CID 7663563
2-[3-(4-Bromophenyl)-6-oxopyridazin-1-yl]acetohydrazide
CID 132541270
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one (CID 139226169) is 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one is CC1=NN(C(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)C(=O)C1.
What is the InChIKey of 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is WNHIFRASDIQEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-10-8-15(23)21(18-10)16(24)9-20-14(22)7-6-13(19-20)11-2-4-12(17)5-3-11/h2-7H,8-9H2,1H3.
What are the key properties of 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one?
6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 389.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 139226169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).