1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde

C22H20N4O — CID 19437741

IUPAC1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde
SMILESCc1c(C=O)c2cnnc(NCc3ccccc3)c2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O/c1-16-20(15-27)19-13-24-25-22(23-12-17-8-4-2-5-9-17)21(19)26(16)14-18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H,23,25)
InChIKeyFXIXVSMVVLUFIP-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.21
Rot. Bonds6

About 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde

1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde (PubChem CID 19437741) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde
PubChem CID19437741
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde
SMILESCc1c(C=O)c2cnnc(NCc3ccccc3)c2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O/c1-16-20(15-27)19-13-24-25-22(23-12-17-8-4-2-5-9-17)21(19)26(16)14-18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H,23,25)
InChIKeyFXIXVSMVVLUFIP-UHFFFAOYSA-N
XLogP4.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde?
The IUPAC name of 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde (CID 19437741) is 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde?
The canonical SMILES for 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde is Cc1c(C=O)c2cnnc(NCc3ccccc3)c2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde?
The InChIKey is FXIXVSMVVLUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-16-20(15-27)19-13-24-25-22(23-12-17-8-4-2-5-9-17)21(19)26(16)14-18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H,23,25).
What are the key properties of 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde?
1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde has a molecular weight of 356.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde is sourced from PubChem (CID 19437741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).