3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid

C19H22FN5O3 — CID 158913772

IUPAC3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid
SMILESCN(C)CCOCCn1nc(Cc2nnccc2C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C19H22FN5O3/c1-24(2)7-9-28-10-8-25-18-4-3-13(20)11-15(18)17(23-25)12-16-14(19(26)27)5-6-21-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyXGZBMRGYZZDMEE-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.83
Rot. Bonds9

About 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid

3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid (PubChem CID 158913772) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid
PubChem CID158913772
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid
SMILESCN(C)CCOCCn1nc(Cc2nnccc2C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C19H22FN5O3/c1-24(2)7-9-28-10-8-25-18-4-3-13(20)11-15(18)17(23-25)12-16-14(19(26)27)5-6-21-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyXGZBMRGYZZDMEE-UHFFFAOYSA-N
XLogP1.83
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US9758517, Example 21
CID 136953112
1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-4-carboxylic acid
CID 44118217
6-fluoro-1-methyl-1H-indazole-7-carboxylic acid
CID 83387267
2-(4-Fluorophenyl)-6-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 17962390
Ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate
CID 59625789
2-[(4-Fluorophenyl)methyl]indazole-5-carboxylic acid
CID 59625846
1-[[3-(Trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 59625857
2-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid
CID 59625869
Ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate
CID 59625956
1-[(4-Fluorophenyl)methyl]indazole-5-carboxylic acid
CID 59625971
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid
CID 59626059
6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylic acid
CID 59796969

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid (CID 158913772) is 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid is CN(C)CCOCCn1nc(Cc2nnccc2C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid?
The InChIKey is XGZBMRGYZZDMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-24(2)7-9-28-10-8-25-18-4-3-13(20)11-15(18)17(23-25)12-16-14(19(26)27)5-6-21-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid?
3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 158913772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).