2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine

C14H16N6O3 — CID 171069155

IUPAC2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine
SMILESNc1ccnn1-c1cc(N2CC3CCC(C2)O3)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O3/c15-13-3-4-17-19(13)11-5-14(16-6-12(11)20(21)22)18-7-9-1-2-10(8-18)23-9/h3-6,9-10H,1-2,7-8,15H2
InChIKeyPACQODYQPFTSLV-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.13
Rot. Bonds3

About 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine

2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine (PubChem CID 171069155) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine.

Molecular Properties

Compound Name2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine
PubChem CID171069155
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine
SMILESNc1ccnn1-c1cc(N2CC3CCC(C2)O3)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O3/c15-13-3-4-17-19(13)11-5-14(16-6-12(11)20(21)22)18-7-9-1-2-10(8-18)23-9/h3-6,9-10H,1-2,7-8,15H2
InChIKeyPACQODYQPFTSLV-UHFFFAOYSA-N
XLogP1.13
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.13
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'}

Analyze 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine with MolForge

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Related Compounds

2-[(2S)-2,6-dimethylmorpholin-4-yl]-5-nitropyridin-4-amine
CID 154966522
4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine
CID 171069173
2-(2-nitrophenyl)pyrazol-3-amine
CID 10375626
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
3-(4-methyl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 164926889
3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 86665885
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933
N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine
CID 80851114
N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide
CID 77135910
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine?
The IUPAC name of 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine (CID 171069155) is 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine.
What is the SMILES notation for 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine?
The canonical SMILES for 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine is Nc1ccnn1-c1cc(N2CC3CCC(C2)O3)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine?
The InChIKey is PACQODYQPFTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c15-13-3-4-17-19(13)11-5-14(16-6-12(11)20(21)22)18-7-9-1-2-10(8-18)23-9/h3-6,9-10H,1-2,7-8,15H2.
What are the key properties of 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine?
2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine has a molecular weight of 316.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine is sourced from PubChem (CID 171069155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).