3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid

C14H14N4O3 — CID 106897201

IUPAC3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NCc1cccnn1
InChIInChI=1S/C14H14N4O3/c19-13(20)11-4-1-3-10(7-11)8-15-14(21)16-9-12-5-2-6-17-18-12/h1-7H,8-9H2,(H,19,20)(H2,15,16,21)
InChIKeyJSAASJPOSPVNKG-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.17
Rot. Bonds5

About 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid

3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid (PubChem CID 106897201) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
PubChem CID106897201
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NCc1cccnn1
InChIInChI=1S/C14H14N4O3/c19-13(20)11-4-1-3-10(7-11)8-15-14(21)16-9-12-5-2-6-17-18-12/h1-7H,8-9H2,(H,19,20)(H2,15,16,21)
InChIKeyJSAASJPOSPVNKG-UHFFFAOYSA-N
XLogP1.17
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(pyridazin-3-ylmethyl)urea
CID 106831656
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
CID 114388727
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
2-[[2-(pyridazin-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106897218
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
1-[(pyridazin-3-ylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106897054
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
4-(aminomethyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106894633

Frequently Asked Questions

What is the IUPAC name of 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid (CID 106897201) is 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)NCc1cccnn1.
What is the InChIKey of 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid?
The InChIKey is JSAASJPOSPVNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(20)11-4-1-3-10(7-11)8-15-14(21)16-9-12-5-2-6-17-18-12/h1-7H,8-9H2,(H,19,20)(H2,15,16,21).
What are the key properties of 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid?
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 106897201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).