3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine

C12H21N5O2 — CID 66016613

IUPAC3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-9-5-4-6-13-7-9/h9,13-14H,3-8H2,1-2H3
InChIKeyRSFLAJUMZLKNPJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds5

About 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine (PubChem CID 66016613) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine
PubChem CID66016613
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-9-5-4-6-13-7-9/h9,13-14H,3-8H2,1-2H3
InChIKeyRSFLAJUMZLKNPJ-UHFFFAOYSA-N
XLogP1.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
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

3-ethyl-1-methyl-4-nitro-N-(piperidin-4-ylmethyl)pyrazol-5-amine
CID 66016615
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-amine
CID 66016422
3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
CID 107413801
3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
CID 114794452
N-(azetidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66188443
3-[2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxyethyl]piperidine
CID 66014859
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
3-ethyl-1-methyl-N-(piperidin-3-ylmethyl)pyrazol-4-amine
CID 107462376
3-ethyl-1-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66014368

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine (CID 66016613) is 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine is CCc1nn(C)c(NCC2CCCNC2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine?
The InChIKey is RSFLAJUMZLKNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-9-5-4-6-13-7-9/h9,13-14H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine has a molecular weight of 267.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(piperidin-3-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 66016613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).