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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Related Compounds

N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide
CID 44580824
N-(3,5-dichlorophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539378
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
CID 127050339
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
2-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 123706959
2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
CID 155568970
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 170699240
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505

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).