N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C17H18N6O3 — CID 133419757

IUPACN-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccccc1N1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1
InChIInChI=1S/C17H18N6O3/c1-26-14-5-3-2-4-13(14)21-9-8-12(11-21)19-15-6-7-16-18-10-17(23(24)25)22(16)20-15/h2-7,10,12H,8-9,11H2,1H3,(H,19,20)
InChIKeyCJTUONDSEIRVLO-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.34
Rot. Bonds5

About N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419757) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419757
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccccc1N1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1
InChIInChI=1S/C17H18N6O3/c1-26-14-5-3-2-4-13(14)21-9-8-12(11-21)19-15-6-7-16-18-10-17(23(24)25)22(16)20-15/h2-7,10,12H,8-9,11H2,1H3,(H,19,20)
InChIKeyCJTUONDSEIRVLO-UHFFFAOYSA-N
XLogP2.34
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.34
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-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419492
N-[(3R)-1-(2-methoxyphenyl)piperidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 95629465
5-bromo-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-4-methylpyridin-2-amine
CID 133404265
N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 124741006
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133473329
N-[1-(2-methoxyphenyl)piperidin-3-yl]-6-methylpyridin-2-amine
CID 133483342
3-tert-butyl-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-1,2,4-thiadiazol-5-amine
CID 133494500
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-methylpyridazine-4-carboxamide
CID 136517434
2,2,2-trifluoro-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 136514261
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
(1S,5R)-N-[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 100876121

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419757) is N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is COc1ccccc1N1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)C1.
What is the InChIKey of N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is CJTUONDSEIRVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-26-14-5-3-2-4-13(14)21-9-8-12(11-21)19-15-6-7-16-18-10-17(23(24)25)22(16)20-15/h2-7,10,12H,8-9,11H2,1H3,(H,19,20).
What are the key properties of N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 354.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).