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

C14H14N3NaO4 — CID 162011074

IUPACsodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
SMILESCOc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C14H15N3O4.Na/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);/q;+1/p-1
InChIKeyQBILJZOTYBJTMK-UHFFFAOYSA-M
MW311.27 g/mol
LogP-2.53
Rot. Bonds6

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

sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate (PubChem CID 162011074) has the molecular formula C14H14N3NaO4 and a molecular weight of 311.27 g/mol. Its IUPAC name is sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namesodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
PubChem CID162011074
Molecular FormulaC14H14N3NaO4
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Namesodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
SMILESCOc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C14H15N3O4.Na/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);/q;+1/p-1
InChIKeyQBILJZOTYBJTMK-UHFFFAOYSA-M
XLogP-2.53
TPSA96.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(2,6-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 118714303
Methyl 6-(2,6-difluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 151704479
Ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate
CID 167241213
Methyl 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 168072460
6-(2,6-Difluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
CID 175721037
6-(2,6-Difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
CID 175721188
4-[(2,4-dimethoxy-benzylamino)-methyl]-1-(tetrahydro-pyran-2-yl)-1H-pyrazole-3-carboxylic acid ethyl ester
CID 20784931
4-amino-N-(2,4-dimethoxybenzyl)-1H-pyrazole-3-carboxamide
CID 60032253
4-[(aminocarbonyl)amino]-N-(2,4-dimethoxybenzyl)-1H-pyrazole-3-carboxamide
CID 60032391
Methyl 1-ethyl-4-[(4-methoxyphenyl)methylamino]pyrazole-3-carboxylate
CID 138633794
4-[[(4-Methoxyphenyl)methyl]amino]-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 138633795
6-Chloro-4-(2,4-dimethoxy-benzylamino)-pyridazine-3-carboxylic acid methyl ester
CID 152089812

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The IUPAC name of sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate (CID 162011074) is sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate.
What is the SMILES notation for sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The canonical SMILES for sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate is COc1ccc(CNc2ccnnc2C(=O)[O-])c(OC)c1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
The InChIKey is QBILJZOTYBJTMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O4.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate?
sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate has a molecular weight of 311.27 g/mol, XLogP of -2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate is sourced from PubChem (CID 162011074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).