2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid

C12H13N3O3 — CID 106896707

IUPAC2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2cccnn2)cc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-11(12(16)17)5-10(18-8)7-13-6-9-3-2-4-14-15-9/h2-5,13H,6-7H2,1H3,(H,16,17)
InChIKeyCTZNDLKXJWWMMP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.37
Rot. Bonds5

About 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid (PubChem CID 106896707) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
PubChem CID106896707
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2cccnn2)cc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-11(12(16)17)5-10(18-8)7-13-6-9-3-2-4-14-15-9/h2-5,13H,6-7H2,1H3,(H,16,17)
InChIKeyCTZNDLKXJWWMMP-UHFFFAOYSA-N
XLogP1.37
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(pyridazin-3-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106896708
2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248628
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
2-methyl-5-[(pyridin-2-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61189375
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251738
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
2-methyl-5-[(pyridazine-4-carbonylamino)methyl]furan-3-carboxylic acid
CID 112555135
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid (CID 106896707) is 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNCc2cccnn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is CTZNDLKXJWWMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-11(12(16)17)5-10(18-8)7-13-6-9-3-2-4-14-15-9/h2-5,13H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 106896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).