6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid

C21H19ClFN3O4 — CID 175411961

IUPAC6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(-c3cc(Cl)ccc3F)nnc2C(=O)O)c(OC)c1
InChIInChI=1S/C21H19ClFN3O4/c1-26(11-12-4-6-14(29-2)9-19(12)30-3)18-10-17(24-25-20(18)21(27)28)15-8-13(22)5-7-16(15)23/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyZVVQHKXXNOBPLL-UHFFFAOYSA-N
MW431.85 g/mol
LogP4.29
Rot. Bonds7

About 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid

6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid (PubChem CID 175411961) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid
PubChem CID175411961
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(-c3cc(Cl)ccc3F)nnc2C(=O)O)c(OC)c1
InChIInChI=1S/C21H19ClFN3O4/c1-26(11-12-4-6-14(29-2)9-19(12)30-3)18-10-17(24-25-20(18)21(27)28)15-8-13(22)5-7-16(15)23/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyZVVQHKXXNOBPLL-UHFFFAOYSA-N
XLogP4.29
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid (CID 175411961) is 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid is COc1ccc(CN(C)c2cc(-c3cc(Cl)ccc3F)nnc2C(=O)O)c(OC)c1.
What is the InChIKey of 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid?
The InChIKey is ZVVQHKXXNOBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-26(11-12-4-6-14(29-2)9-19(12)30-3)18-10-17(24-25-20(18)21(27)28)15-8-13(22)5-7-16(15)23/h4-10H,11H2,1-3H3,(H,27,28).
What are the key properties of 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid?
6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid has a molecular weight of 431.85 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).