2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one

C23H20N6O4 — CID 5199559

IUPAC2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one
SMILESCCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4o3)c(N)n(CCc3ccccc3)c2c1=O
InChIInChI=1S/C23H20N6O4/c1-2-28-23(30)19-17(21(26-28)29(31)32)18(22-25-15-10-6-7-11-16(15)33-22)20(24)27(19)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13,24H2,1H3
InChIKeyNDCBTZCKKHXSCC-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.76
Rot. Bonds6

About 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one

2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 5199559) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one
PubChem CID5199559
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one
SMILESCCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4o3)c(N)n(CCc3ccccc3)c2c1=O
InChIInChI=1S/C23H20N6O4/c1-2-28-23(30)19-17(21(26-28)29(31)32)18(22-25-15-10-6-7-11-16(15)33-22)20(24)27(19)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13,24H2,1H3
InChIKeyNDCBTZCKKHXSCC-UHFFFAOYSA-N
XLogP3.76
TPSA135.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one (CID 5199559) is 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one is CCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4o3)c(N)n(CCc3ccccc3)c2c1=O.
What is the InChIKey of 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is NDCBTZCKKHXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-2-28-23(30)19-17(21(26-28)29(31)32)18(22-25-15-10-6-7-11-16(15)33-22)20(24)27(19)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13,24H2,1H3.
What are the key properties of 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one?
2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 444.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 5199559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).