N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

C16H11N7O2 — CID 6539363

IUPACN-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C16H11N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10H,(H,17,20,21)
InChIKeyRVBOIHXTZQGXRV-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.84
Rot. Bonds4

About N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 6539363) has the molecular formula C16H11N7O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID6539363
Molecular FormulaC16H11N7O2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC NameN-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C16H11N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10H,(H,17,20,21)
InChIKeyRVBOIHXTZQGXRV-UHFFFAOYSA-N
XLogP2.84
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 6539363) is N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is RVBOIHXTZQGXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10H,(H,17,20,21).
What are the key properties of N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 333.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 6539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).