5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

C12H10N4O3 — CID 80508614

IUPAC5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2nnccc2C#N)cc1C(=O)O
InChIInChI=1S/C12H10N4O3/c1-7-10(12(17)18)4-9(19-7)6-14-11-8(5-13)2-3-15-16-11/h2-4H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyRNICNOHTYVWJQX-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.56
Rot. Bonds4

About 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 80508614) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID80508614
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2nnccc2C#N)cc1C(=O)O
InChIInChI=1S/C12H10N4O3/c1-7-10(12(17)18)4-9(19-7)6-14-11-8(5-13)2-3-15-16-11/h2-4H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyRNICNOHTYVWJQX-UHFFFAOYSA-N
XLogP1.56
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 64589940
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114045496
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707
2-methyl-5-[(pyridazine-4-carbonylamino)methyl]furan-3-carboxylic acid
CID 112555135
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
3-(furan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80508635
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 80508614) is 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2nnccc2C#N)cc1C(=O)O.
What is the InChIKey of 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is RNICNOHTYVWJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-7-10(12(17)18)4-9(19-7)6-14-11-8(5-13)2-3-15-16-11/h2-4H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 80508614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).