5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

C13H16N4O4 — CID 114394123

IUPAC5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCCN(C)c1cnn(Cc2cc(C(=O)O)no2)c(=O)c1
InChIInChI=1S/C13H16N4O4/c1-3-4-16(2)9-5-12(18)17(14-7-9)8-10-6-11(13(19)20)15-21-10/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyAOBXUWFOPVSCIO-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.82
Rot. Bonds6

About 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 114394123) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID114394123
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCCN(C)c1cnn(Cc2cc(C(=O)O)no2)c(=O)c1
InChIInChI=1S/C13H16N4O4/c1-3-4-16(2)9-5-12(18)17(14-7-9)8-10-6-11(13(19)20)15-21-10/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyAOBXUWFOPVSCIO-UHFFFAOYSA-N
XLogP0.82
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106548394
3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]propanal
CID 114396264
2-[(4-iodophenyl)methyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 114396977
2-(3-chloro-2-methylpropyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 114394404
2-(2-hydroxypentyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 114397148
2-(3-chloro-2-hydroxypropyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 114394399
2-[(2-amino-4-chlorophenyl)methyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 114393646
2-[(4-amino-3-fluorophenyl)methyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 114393637
tert-butyl 3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]propanoate
CID 114394122
2-[2-(1,3-dioxan-2-yl)ethyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 114396265
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 114393875
2-[3-methyl-2-(methylamino)butyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 114395128

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (CID 114394123) is 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is CCCN(C)c1cnn(Cc2cc(C(=O)O)no2)c(=O)c1.
What is the InChIKey of 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is AOBXUWFOPVSCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-4-16(2)9-5-12(18)17(14-7-9)8-10-6-11(13(19)20)15-21-10/h5-7H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).