1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid

C14H13BrN2O3 — CID 84611043

IUPAC1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Br)cc2)c(=O)cc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-8(2)13-11(14(19)20)7-12(18)17(16-13)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,19,20)
InChIKeyJIHZUFBMSXWXSI-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.82
Rot. Bonds3

About 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid

1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid (PubChem CID 84611043) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
PubChem CID84611043
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Br)cc2)c(=O)cc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-8(2)13-11(14(19)20)7-12(18)17(16-13)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,19,20)
InChIKeyJIHZUFBMSXWXSI-UHFFFAOYSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-hydroxy-6-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 108803932
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405
1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115053033
2-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 2769597
5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
CID 108803869
[1-(4-bromophenyl)-5-chloro-3-propan-2-ylpyrazol-4-yl]methanol
CID 43333647
N-benzhydryl-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791406
5-(aminomethyl)-2-(4-bromo-3-methylphenyl)-6-propan-2-ylpyridazin-3-one
CID 84610573
N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 46383917
1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
CID 22831922
1-(4-bromophenyl)-3-propan-2-ylpyrazol-5-amine
CID 43381361
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid (CID 84611043) is 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid is CC(C)c1nn(-c2ccc(Br)cc2)c(=O)cc1C(=O)O.
What is the InChIKey of 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid?
The InChIKey is JIHZUFBMSXWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8(2)13-11(14(19)20)7-12(18)17(16-13)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,19,20).
What are the key properties of 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid?
1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid is sourced from PubChem (CID 84611043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).