1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride

C11H18ClN5O3 — CID 119467272

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N5O3.ClH/c12-5-9-3-1-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9H,1-5,8,12H2;1H
InChIKeyYTMVDWIRUDMGBR-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.55
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride (PubChem CID 119467272) has the molecular formula C11H18ClN5O3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
PubChem CID119467272
Molecular FormulaC11H18ClN5O3
Molecular Weight303.75 g/mol
Exact Mass303.11
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N5O3.ClH/c12-5-9-3-1-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9H,1-5,8,12H2;1H
InChIKeyYTMVDWIRUDMGBR-UHFFFAOYSA-N
XLogP0.55
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.55
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

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698
3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579109
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 46957693
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride (CID 119467272) is 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride is Cl.NCC1CCCCN1C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The InChIKey is YTMVDWIRUDMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3.ClH/c12-5-9-3-1-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9H,1-5,8,12H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119467272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).