2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid

C20H19N3O4 — CID 118869852

IUPAC2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid
SMILESCC(C)n1nccc1-c1ncccc1COc1cccc(C(=O)O)c1C=O
InChIInChI=1S/C20H19N3O4/c1-13(2)23-17(8-10-22-23)19-14(5-4-9-21-19)12-27-18-7-3-6-15(20(25)26)16(18)11-24/h3-11,13H,12H2,1-2H3,(H,25,26)
InChIKeySYOWNDAJUAAPLR-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.62
Rot. Bonds7

About 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid

2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid (PubChem CID 118869852) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid
PubChem CID118869852
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid
SMILESCC(C)n1nccc1-c1ncccc1COc1cccc(C(=O)O)c1C=O
InChIInChI=1S/C20H19N3O4/c1-13(2)23-17(8-10-22-23)19-14(5-4-9-21-19)12-27-18-7-3-6-15(20(25)26)16(18)11-24/h3-11,13H,12H2,1-2H3,(H,25,26)
InChIKeySYOWNDAJUAAPLR-UHFFFAOYSA-N
XLogP3.62
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid?
The IUPAC name of 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid (CID 118869852) is 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid.
What is the SMILES notation for 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid?
The canonical SMILES for 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid is CC(C)n1nccc1-c1ncccc1COc1cccc(C(=O)O)c1C=O.
What is the InChIKey of 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid?
The InChIKey is SYOWNDAJUAAPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13(2)23-17(8-10-22-23)19-14(5-4-9-21-19)12-27-18-7-3-6-15(20(25)26)16(18)11-24/h3-11,13H,12H2,1-2H3,(H,25,26).
What are the key properties of 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid?
2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid is sourced from PubChem (CID 118869852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).