4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate

C14H14N3O4- — CID 162446652

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
SMILESCOc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1
InChIInChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(7-10)21-2)8-15-11-5-6-16-17-13(11)14(18)19/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/p-1
InChIKeyYTMCUXPBGMLUFG-UHFFFAOYSA-M
MW288.28 g/mol
LogP0.47
Rot. Bonds6

About 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate

4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate (PubChem CID 162446652) has the molecular formula C14H14N3O4- and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
PubChem CID162446652
Molecular FormulaC14H14N3O4-
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
SMILESCOc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1
InChIInChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(7-10)21-2)8-15-11-5-6-16-17-13(11)14(18)19/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/p-1
InChIKeyYTMCUXPBGMLUFG-UHFFFAOYSA-M
XLogP0.47
TPSA96.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate (CID 162446652) is 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate is COc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The InChIKey is YTMCUXPBGMLUFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(7-10)21-2)8-15-11-5-6-16-17-13(11)14(18)19/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/p-1.
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate has a molecular weight of 288.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate is sourced from PubChem (CID 162446652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).