2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

C19H19N3O4 — CID 118869868

IUPAC2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1ccc(O)c(O)c1C=O
InChIInChI=1S/C19H19N3O4/c1-12(2)22-15(7-9-21-22)18-13(4-3-8-20-18)11-26-17-6-5-16(24)19(25)14(17)10-23/h3-10,12,24-25H,11H2,1-2H3
InChIKeyBCQMNUGMVKADEL-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.33
Rot. Bonds6

About 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 118869868) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
PubChem CID118869868
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1ccc(O)c(O)c1C=O
InChIInChI=1S/C19H19N3O4/c1-12(2)22-15(7-9-21-22)18-13(4-3-8-20-18)11-26-17-6-5-16(24)19(25)14(17)10-23/h3-10,12,24-25H,11H2,1-2H3
InChIKeyBCQMNUGMVKADEL-UHFFFAOYSA-N
XLogP3.33
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (CID 118869868) is 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is CC(C)n1nccc1-c1ncccc1COc1ccc(O)c(O)c1C=O.
What is the InChIKey of 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is BCQMNUGMVKADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12(2)22-15(7-9-21-22)18-13(4-3-8-20-18)11-26-17-6-5-16(24)19(25)14(17)10-23/h3-10,12,24-25H,11H2,1-2H3.
What are the key properties of 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 353.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 118869868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).