methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate

C16H16N4O3 — CID 109110332

IUPACmethyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate
SMILESC=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H16N4O3/c1-3-10-17-14-9-8-13(19-20-14)15(21)18-12-6-4-11(5-7-12)16(22)23-2/h3-9H,1,10H2,2H3,(H,17,20)(H,18,21)
InChIKeyIALUBEJORYRPHS-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.11
Rot. Bonds6

About methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate

methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109110332) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109110332
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate
SMILESC=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H16N4O3/c1-3-10-17-14-9-8-13(19-20-14)15(21)18-12-6-4-11(5-7-12)16(22)23-2/h3-9H,1,10H2,2H3,(H,17,20)(H,18,21)
InChIKeyIALUBEJORYRPHS-UHFFFAOYSA-N
XLogP2.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(prop-2-enylamino)pyridazine-3-carboxylate
CID 60980581
methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate
CID 109151459
N-(3,4-dimethylphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110282
N-(4-cyanophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110375
N-(3-acetylphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110326
N-(3,5-dichlorophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110366
methyl 4-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
CID 109122119
methyl 4-[(6-chloropyridazine-3-carbonyl)amino]benzoate
CID 61041834
N-(4-phenylmethoxyphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110344
N-(3-fluorophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110345
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
N-(5-chloro-2-methoxyphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate (CID 109110332) is methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate is C=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)nn1.
What is the InChIKey of methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is IALUBEJORYRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-10-17-14-9-8-13(19-20-14)15(21)18-12-6-4-11(5-7-12)16(22)23-2/h3-9H,1,10H2,2H3,(H,17,20)(H,18,21).
What are the key properties of methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109110332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).