2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde

C23H23N5O2 — CID 139486933

IUPAC2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
SMILESCc1nnc(N(C)C)c2nn(-c3ccccc3OCc3ccccc3C=O)c(C)c12
InChIInChI=1S/C23H23N5O2/c1-15-21-16(2)28(26-22(21)23(25-24-15)27(3)4)19-11-7-8-12-20(19)30-14-18-10-6-5-9-17(18)13-29/h5-13H,14H2,1-4H3
InChIKeyFRQIVBXOOLKGFC-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.89
Rot. Bonds6

About 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde

2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde (PubChem CID 139486933) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde.

Molecular Properties

Compound Name2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
PubChem CID139486933
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
SMILESCc1nnc(N(C)C)c2nn(-c3ccccc3OCc3ccccc3C=O)c(C)c12
InChIInChI=1S/C23H23N5O2/c1-15-21-16(2)28(26-22(21)23(25-24-15)27(3)4)19-11-7-8-12-20(19)30-14-18-10-6-5-9-17(18)13-29/h5-13H,14H2,1-4H3
InChIKeyFRQIVBXOOLKGFC-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde?
The IUPAC name of 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde (CID 139486933) is 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde.
What is the SMILES notation for 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde?
The canonical SMILES for 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde is Cc1nnc(N(C)C)c2nn(-c3ccccc3OCc3ccccc3C=O)c(C)c12.
What is the InChIKey of 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde?
The InChIKey is FRQIVBXOOLKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-21-16(2)28(26-22(21)23(25-24-15)27(3)4)19-11-7-8-12-20(19)30-14-18-10-6-5-9-17(18)13-29/h5-13H,14H2,1-4H3.
What are the key properties of 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde?
2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde has a molecular weight of 401.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 139486933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).