3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine

C19H19N7O2 — CID 133420120

IUPAC3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C19H19N7O2/c1-13(2)19-14(12-24(23-19)15-6-4-3-5-7-15)10-20-16-8-9-17-21-11-18(26(27)28)25(17)22-16/h3-9,11-13H,10H2,1-2H3,(H,20,22)
InChIKeyKYZAKPOCVGRJLH-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.56
Rot. Bonds6

About 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine

3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 133420120) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID133420120
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C19H19N7O2/c1-13(2)19-14(12-24(23-19)15-6-4-3-5-7-15)10-20-16-8-9-17-21-11-18(26(27)28)25(17)22-16/h3-9,11-13H,10H2,1-2H3,(H,20,22)
InChIKeyKYZAKPOCVGRJLH-UHFFFAOYSA-N
XLogP3.56
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.56
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-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438
N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]pyrazin-2-amine
CID 133380218
N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419819
N-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133421702
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 99703474
N,2,2-trimethyl-3-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propanamide
CID 133421643
3-nitro-N-[(1-phenylcyclopentyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133434229
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133418579
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
5-morpholin-4-ylsulfonyl-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-2-amine
CID 133380160
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133473329
6-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]pyridazine-3-carbonitrile
CID 133420123

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine (CID 133420120) is 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine is CC(C)c1nn(-c2ccccc2)cc1CNc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is KYZAKPOCVGRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-13(2)19-14(12-24(23-19)15-6-4-3-5-7-15)10-20-16-8-9-17-21-11-18(26(27)28)25(17)22-16/h3-9,11-13H,10H2,1-2H3,(H,20,22).
What are the key properties of 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine?
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 377.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133420120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).