[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine

C11H19N5O2 — CID 120771644

IUPAC[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(CCn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H19N5O2/c1-11(8-12)2-3-14(9-11)4-5-15-7-10(6-13-15)16(17)18/h6-7H,2-5,8-9,12H2,1H3
InChIKeyVWVLABMOYMUFGM-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.46
Rot. Bonds5

About [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine

[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 120771644) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine
PubChem CID120771644
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(CCn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H19N5O2/c1-11(8-12)2-3-14(9-11)4-5-15-7-10(6-13-15)16(17)18/h6-7H,2-5,8-9,12H2,1H3
InChIKeyVWVLABMOYMUFGM-UHFFFAOYSA-N
XLogP0.46
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.46
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

2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
1-butyl-4-nitropyrazole
CID 50999673
1-(2-nitrophenyl)-4-[2-(4-nitropyrazol-1-yl)ethyl]piperazine
CID 56807209
2,2-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]cyclopentan-1-amine
CID 75483001
4-nitro-1-octylpyrazole
CID 50999936
N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490599
1-[2-(4-aminopyrazol-1-yl)ethyl]piperidin-3-ol;1-[2-(4-nitropyrazol-1-yl)ethyl]piperidin-3-ol
CID 162086234
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 71865880
4-methyl-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol
CID 75432641
[3-methyl-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 120773647

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine (CID 120771644) is [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine is CC1(CN)CCN(CCn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is VWVLABMOYMUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-11(8-12)2-3-14(9-11)4-5-15-7-10(6-13-15)16(17)18/h6-7H,2-5,8-9,12H2,1H3.
What are the key properties of [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine?
[3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 253.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120771644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).