3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid

C19H20FN5O3 — CID 134564114

IUPAC3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
SMILESCCOc1ccc(-n2nc3c(C4CN(C(=O)O)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C19H20FN5O3/c1-4-28-13-5-6-15(14(20)7-13)25-11(3)16-10(2)21-22-17(18(16)23-25)12-8-24(9-12)19(26)27/h5-7,12H,4,8-9H2,1-3H3,(H,26,27)
InChIKeyWXXWBPKELNVMAY-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.05
Rot. Bonds4

About 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid

3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid (PubChem CID 134564114) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
PubChem CID134564114
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
SMILESCCOc1ccc(-n2nc3c(C4CN(C(=O)O)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C19H20FN5O3/c1-4-28-13-5-6-15(14(20)7-13)25-11(3)16-10(2)21-22-17(18(16)23-25)12-8-24(9-12)19(26)27/h5-7,12H,4,8-9H2,1-3H3,(H,26,27)
InChIKeyWXXWBPKELNVMAY-UHFFFAOYSA-N
XLogP3.05
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 134564157
2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 46911116
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
CID 137353043
N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
CID 146402556
2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 146939996
tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate
CID 134576001
2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 134564208
[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 139486975
7-(azetidin-1-yl)-2-(4-ethoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 56676649
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
1-(4-ethoxy-2-fluorophenyl)piperidin-3-amine
CID 65202172

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid (CID 134564114) is 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid is CCOc1ccc(-n2nc3c(C4CN(C(=O)O)C4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid?
The InChIKey is WXXWBPKELNVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-4-28-13-5-6-15(14(20)7-13)25-11(3)16-10(2)21-22-17(18(16)23-25)12-8-24(9-12)19(26)27/h5-7,12H,4,8-9H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid?
3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 134564114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).