3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one

C21H17N3O2 — CID 168527891

IUPAC3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(NCc3ccccc3)c(-c3ccco3)c2)n[nH]1
InChIInChI=1S/C21H17N3O2/c25-21-11-10-18(23-24-21)16-8-9-19(17(13-16)20-7-4-12-26-20)22-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,24,25)
InChIKeyXVDAEMZFQZSLGG-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.31
Rot. Bonds5

About 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one

3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one (PubChem CID 168527891) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one
PubChem CID168527891
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(NCc3ccccc3)c(-c3ccco3)c2)n[nH]1
InChIInChI=1S/C21H17N3O2/c25-21-11-10-18(23-24-21)16-8-9-19(17(13-16)20-7-4-12-26-20)22-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,24,25)
InChIKeyXVDAEMZFQZSLGG-UHFFFAOYSA-N
XLogP4.31
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one (CID 168527891) is 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(NCc3ccccc3)c(-c3ccco3)c2)n[nH]1.
What is the InChIKey of 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one?
The InChIKey is XVDAEMZFQZSLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-21-11-10-18(23-24-21)16-8-9-19(17(13-16)20-7-4-12-26-20)22-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,24,25).
What are the key properties of 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one?
3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one has a molecular weight of 343.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 168527891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).