3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine

C13H20N4O3 — CID 80715312

IUPAC3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CC2CCC1O2
InChIInChI=1S/C13H20N4O3/c1-3-6-16-13(12(17(18)19)8(2)15-16)14-10-7-9-4-5-11(10)20-9/h9-11,14H,3-7H2,1-2H3
InChIKeyUJMXNAKPYUYLGH-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine

3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine (PubChem CID 80715312) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
PubChem CID80715312
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CC2CCC1O2
InChIInChI=1S/C13H20N4O3/c1-3-6-16-13(12(17(18)19)8(2)15-16)14-10-7-9-4-5-11(10)20-9/h9-11,14H,3-7H2,1-2H3
InChIKeyUJMXNAKPYUYLGH-UHFFFAOYSA-N
XLogP2.24
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.24
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

N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66011549
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301
N-(2,2-dimethyloxan-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 83037075
5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
CID 66027997
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)cyclopentane-1,2-diamine
CID 66012434
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine
CID 80586345

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine (CID 80715312) is 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NC1CC2CCC1O2.
What is the InChIKey of 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine?
The InChIKey is UJMXNAKPYUYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-6-16-13(12(17(18)19)8(2)15-16)14-10-7-9-4-5-11(10)20-9/h9-11,14H,3-7H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine?
3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine has a molecular weight of 280.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine is sourced from PubChem (CID 80715312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).