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

C13H23N5O2 — CID 107173655

IUPACN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
SMILESCc1nn(C(C)C)c(NC2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-11-5-4-7-14-8-6-11/h9,11,14-15H,4-8H2,1-3H3
InChIKeyJUIWTWQLEHKQNC-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.23
Rot. Bonds4

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

N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine (PubChem CID 107173655) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine.

Molecular Properties

Compound NameN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
PubChem CID107173655
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
SMILESCc1nn(C(C)C)c(NC2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-11-5-4-7-14-8-6-11/h9,11,14-15H,4-8H2,1-3H3
InChIKeyJUIWTWQLEHKQNC-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66026983
N-(azetidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66188441
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66027716
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2,3-dimethylcyclopentyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028515
N-(1-cyclopropylpyrrolidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66026956
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
N-(2-ethylcyclohexyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029462
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine
CID 114694420
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine?
The IUPAC name of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine (CID 107173655) is N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine.
What is the SMILES notation for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine?
The canonical SMILES for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine is Cc1nn(C(C)C)c(NC2CCCNCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine?
The InChIKey is JUIWTWQLEHKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-11-5-4-7-14-8-6-11/h9,11,14-15H,4-8H2,1-3H3.
What are the key properties of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine?
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine has a molecular weight of 281.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine is sourced from PubChem (CID 107173655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).