N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine

C13H23N5O2 — CID 66017638

IUPACN-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
SMILESCC(C)c1nn(C)c(NC2CCCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(3)16-11)15-10-6-4-5-7-14-8-10/h9-10,14-15H,4-8H2,1-3H3
InChIKeyYAISXOHCXZULRH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.01
Rot. Bonds4

About N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine

N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine (PubChem CID 66017638) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine.

Molecular Properties

Compound NameN-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
PubChem CID66017638
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
SMILESCC(C)c1nn(C)c(NC2CCCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(3)16-11)15-10-6-4-5-7-14-8-10/h9-10,14-15H,4-8H2,1-3H3
InChIKeyYAISXOHCXZULRH-UHFFFAOYSA-N
XLogP2.01
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66019157
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-amine
CID 66016422
N-(3,5-dimethylcyclohexyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019563
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66026983
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine
CID 66011752
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
CID 107173655
N-(azetidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66188443
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine?
The IUPAC name of N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine (CID 66017638) is N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine.
What is the SMILES notation for N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine?
The canonical SMILES for N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine is CC(C)c1nn(C)c(NC2CCCCNC2)c1[N+](=O)[O-].
What is the InChIKey of N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine?
The InChIKey is YAISXOHCXZULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(3)16-11)15-10-6-4-5-7-14-8-10/h9-10,14-15H,4-8H2,1-3H3.
What are the key properties of N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine?
N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine has a molecular weight of 281.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine is sourced from PubChem (CID 66017638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).