5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

C13H15N3O4 — CID 114393875

IUPAC5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(Cn2ncc(N(C)C)cc2=O)oc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-8-4-10(20-12(8)13(18)19)7-16-11(17)5-9(6-14-16)15(2)3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeySOQYSGVMBJXPGP-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.96
Rot. Bonds4

About 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 114393875) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID114393875
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(Cn2ncc(N(C)C)cc2=O)oc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-8-4-10(20-12(8)13(18)19)7-16-11(17)5-9(6-14-16)15(2)3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeySOQYSGVMBJXPGP-UHFFFAOYSA-N
XLogP0.96
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 106548449
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43620933
3-methyl-5-[(4-methylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 60873481
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
3-methyl-5-(pyrazol-1-ylmethyl)furan-2-carboxylic acid
CID 43620929
5-(dimethylamino)-2-[(3-methyl-4-pyridinyl)methyl]pyridazin-3-one
CID 29088974
5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 61238146
5-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 114394123
5-(dimethylamino)-2-(oxiran-2-ylmethyl)pyridazin-3-one
CID 114395499
3-amino-4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]benzamide
CID 114393488
5-(dimethylamino)-2-[(2S)-2-hydroxypropyl]pyridazin-3-one
CID 104920967
2-[(4-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396882

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (CID 114393875) is 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(Cn2ncc(N(C)C)cc2=O)oc1C(=O)O.
What is the InChIKey of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is SOQYSGVMBJXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-4-10(20-12(8)13(18)19)7-16-11(17)5-9(6-14-16)15(2)3/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 114393875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).