3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

C12H21ClN6O3 — CID 119446899

IUPAC3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1cc([N+](=O)[O-])cn1)NCCN1CCNCC1
InChIInChI=1S/C12H20N6O3.ClH/c19-12(14-4-8-16-6-2-13-3-7-16)1-5-17-10-11(9-15-17)18(20)21;/h9-10,13H,1-8H2,(H,14,19);1H
InChIKeyXODRULJHAIMIOM-UHFFFAOYSA-N
MW332.79 g/mol
LogP-0.38
Rot. Bonds7

About 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (PubChem CID 119446899) has the molecular formula C12H21ClN6O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
PubChem CID119446899
Molecular FormulaC12H21ClN6O3
Molecular Weight332.79 g/mol
Exact Mass332.14
IUPAC Name3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1cc([N+](=O)[O-])cn1)NCCN1CCNCC1
InChIInChI=1S/C12H20N6O3.ClH/c19-12(14-4-8-16-6-2-13-3-7-16)1-5-17-10-11(9-15-17)18(20)21;/h9-10,13H,1-8H2,(H,14,19);1H
InChIKeyXODRULJHAIMIOM-UHFFFAOYSA-N
XLogP-0.38
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
N-(3-methylpiperidin-4-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 120556078
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
CID 97076322

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (CID 119446899) is 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is Cl.O=C(CCn1cc([N+](=O)[O-])cn1)NCCN1CCNCC1.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The InChIKey is XODRULJHAIMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3.ClH/c19-12(14-4-8-16-6-2-13-3-7-16)1-5-17-10-11(9-15-17)18(20)21;/h9-10,13H,1-8H2,(H,14,19);1H.
What are the key properties of 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride has a molecular weight of 332.79 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119446899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).