8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine

C11H17N5O2 — CID 103080219

IUPAC8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1cc([N+](=O)[O-])c(N2C3CCC2CC(N)C3)n1
InChIInChI=1S/C11H17N5O2/c1-14-6-10(16(17)18)11(13-14)15-8-2-3-9(15)5-7(12)4-8/h6-9H,2-5,12H2,1H3
InChIKeyVQGBNEBYASTXSI-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.79
Rot. Bonds2

About 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine

8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 103080219) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID103080219
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1cc([N+](=O)[O-])c(N2C3CCC2CC(N)C3)n1
InChIInChI=1S/C11H17N5O2/c1-14-6-10(16(17)18)11(13-14)15-8-2-3-9(15)5-7(12)4-8/h6-9H,2-5,12H2,1H3
InChIKeyVQGBNEBYASTXSI-UHFFFAOYSA-N
XLogP0.79
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
[4-methyl-1-(1-methyl-4-nitropyrazol-3-yl)piperidin-2-yl]methanamine
CID 103442244
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
4-(1-methyl-4-nitropyrazol-3-yl)oxycyclohexan-1-amine
CID 103080533
8-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61235392
8-(4-nitro-1,3-benzoxazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 79882135
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 66111668
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
3-(4-nitroimidazol-1-yl)cyclobutan-1-amine
CID 20738541
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
8-(6-amino-3-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 80845453

Frequently Asked Questions

What is the IUPAC name of 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine (CID 103080219) is 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine is Cn1cc([N+](=O)[O-])c(N2C3CCC2CC(N)C3)n1.
What is the InChIKey of 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is VQGBNEBYASTXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-14-6-10(16(17)18)11(13-14)15-8-2-3-9(15)5-7(12)4-8/h6-9H,2-5,12H2,1H3.
What are the key properties of 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 251.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 103080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).