4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid

C12H16BrN3O3 — CID 122060109

IUPAC4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19)
InChIKeyHBIOCRDQQIPAEU-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.60
Rot. Bonds3

About 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060109) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060109
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19)
InChIKeyHBIOCRDQQIPAEU-UHFFFAOYSA-N
XLogP1.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
CID 115623973
4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
CID 133377476
4-bromo-2-methyl-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 115624182
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 113243966
4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
CID 133303428
4-bromo-2-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyridazin-3-one
CID 86942836
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
CID 133303350
4-bromo-5-[(1-cyclopropyl-5-phenylpiperidin-3-yl)amino]-2-methylpyridazin-3-one
CID 171527404
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
CID 133338214
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060109) is 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid is Cn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O.
What is the InChIKey of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HBIOCRDQQIPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).