N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride

C16H22ClN5O3 — CID 120886967

IUPACN-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H21N5O3.ClH/c17-8-11-19(9-6-14-4-2-1-3-5-14)16(22)7-10-20-13-15(12-18-20)21(23)24;/h1-5,12-13H,6-11,17H2;1H
InChIKeyJMTUOKQYUFZCTF-UHFFFAOYSA-N
MW367.84 g/mol
LogP1.63
Rot. Bonds9

About N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride

N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride (PubChem CID 120886967) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
PubChem CID120886967
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC NameN-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H21N5O3.ClH/c17-8-11-19(9-6-14-4-2-1-3-5-14)16(22)7-10-20-13-15(12-18-20)21(23)24;/h1-5,12-13H,6-11,17H2;1H
InChIKeyJMTUOKQYUFZCTF-UHFFFAOYSA-N
XLogP1.63
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.63
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

N-(2-aminoethyl)-2-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 120884306
N'-[2-(4-nitropyrazol-1-yl)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872506
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
N-(2-aminoethyl)-3-(2-nitrophenoxy)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886449
N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
CID 120603843
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556
N-(2-aminoethyl)-3-methoxy-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886289

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride (CID 120886967) is N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride is Cl.NCCN(CCc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
The InChIKey is JMTUOKQYUFZCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3.ClH/c17-8-11-19(9-6-14-4-2-1-3-5-14)16(22)7-10-20-13-15(12-18-20)21(23)24;/h1-5,12-13H,6-11,17H2;1H.
What are the key properties of N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride?
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride is sourced from PubChem (CID 120886967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).