(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride

C12H20ClN5O3 — CID 120639471

IUPAC(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCn2cc([N+](=O)[O-])cn2)CCN1.Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-9-6-10(2-3-13-9)12(18)14-4-5-16-8-11(7-15-16)17(19)20;/h7-10,13H,2-6H2,1H3,(H,14,18);1H/t9-,10-;/m0./s1
InChIKeyITNJBVJPFNNZFD-IYPAPVHQSA-N
MW317.78 g/mol
LogP0.72
Rot. Bonds5

About (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120639471) has the molecular formula C12H20ClN5O3 and a molecular weight of 317.78 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120639471
Molecular FormulaC12H20ClN5O3
Molecular Weight317.78 g/mol
Exact Mass317.13
IUPAC Name(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCn2cc([N+](=O)[O-])cn2)CCN1.Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-9-6-10(2-3-13-9)12(18)14-4-5-16-8-11(7-15-16)17(19)20;/h7-10,13H,2-6H2,1H3,(H,14,18);1H/t9-,10-;/m0./s1
InChIKeyITNJBVJPFNNZFD-IYPAPVHQSA-N
XLogP0.72
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 50.72
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

(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 106739794
(2S,4S)-N-[2-(azepan-1-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120632718
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
N-(3-methylpiperidin-4-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 120556078
N-(2-hydroxyethyl)-2-methylpiperidine-4-carboxamide
CID 106738732
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446899
(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632475
(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride (CID 120639471) is (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCn2cc([N+](=O)[O-])cn2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is ITNJBVJPFNNZFD-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H19N5O3.ClH/c1-9-6-10(2-3-13-9)12(18)14-4-5-16-8-11(7-15-16)17(19)20;/h7-10,13H,2-6H2,1H3,(H,14,18);1H/t9-,10-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120639471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).