2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide

C28H22ClN9O4 — CID 66576723

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C28H22ClN9O4/c29-23-22-24(17-8-3-1-4-9-17)34-37(28(22)33-32-25(23)18-10-5-2-6-11-18)16-21(39)31-15-7-14-30-19-12-13-20(38(40)41)27-26(19)35-42-36-27/h1-6,8-13,30H,7,14-16H2,(H,31,39)
InChIKeyHYXQBQOOOCDASZ-UHFFFAOYSA-N
MW584.00 g/mol
LogP4.88
Rot. Bonds10

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide (PubChem CID 66576723) has the molecular formula C28H22ClN9O4 and a molecular weight of 584.00 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide
PubChem CID66576723
Molecular FormulaC28H22ClN9O4
Molecular Weight584.00 g/mol
Exact Mass583.15
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C28H22ClN9O4/c29-23-22-24(17-8-3-1-4-9-17)34-37(28(22)33-32-25(23)18-10-5-2-6-11-18)16-21(39)31-15-7-14-30-19-12-13-20(38(40)41)27-26(19)35-42-36-27/h1-6,8-13,30H,7,14-16H2,(H,31,39)
InChIKeyHYXQBQOOOCDASZ-UHFFFAOYSA-N
XLogP4.88
TPSA166.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide (CID 66576723) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide?
The InChIKey is HYXQBQOOOCDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN9O4/c29-23-22-24(17-8-3-1-4-9-17)34-37(28(22)33-32-25(23)18-10-5-2-6-11-18)16-21(39)31-15-7-14-30-19-12-13-20(38(40)41)27-26(19)35-42-36-27/h1-6,8-13,30H,7,14-16H2,(H,31,39).
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide has a molecular weight of 584.00 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]acetamide is sourced from PubChem (CID 66576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).