2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C14H22ClF3N6O3 — CID 120813654

IUPAC2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(C)(C(=O)NCC(N1CCNCC1)C(F)(F)F)n1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C14H21F3N6O3.ClH/c1-13(2,22-9-10(7-20-22)23(25)26)12(24)19-8-11(14(15,16)17)21-5-3-18-4-6-21;/h7,9,11,18H,3-6,8H2,1-2H3,(H,19,24);1H
InChIKeyMIQFHEWRFKAFQT-UHFFFAOYSA-N
MW414.82 g/mol
LogP0.90
Rot. Bonds6

About 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120813654) has the molecular formula C14H22ClF3N6O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120813654
Molecular FormulaC14H22ClF3N6O3
Molecular Weight414.82 g/mol
Exact Mass414.14
IUPAC Name2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(C)(C(=O)NCC(N1CCNCC1)C(F)(F)F)n1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C14H21F3N6O3.ClH/c1-13(2,22-9-10(7-20-22)23(25)26)12(24)19-8-11(14(15,16)17)21-5-3-18-4-6-21;/h7,9,11,18H,3-6,8H2,1-2H3,(H,19,24);1H
InChIKeyMIQFHEWRFKAFQT-UHFFFAOYSA-N
XLogP0.90
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 50.90
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

2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
2-methyl-2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812372
2,2,3,3-tetramethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120812498
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812018
5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
CID 120811569
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813317
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120813654) is 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is CC(C)(C(=O)NCC(N1CCNCC1)C(F)(F)F)n1cc([N+](=O)[O-])cn1.Cl.
What is the InChIKey of 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is MIQFHEWRFKAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O3.ClH/c1-13(2,22-9-10(7-20-22)23(25)26)12(24)19-8-11(14(15,16)17)21-5-3-18-4-6-21;/h7,9,11,18H,3-6,8H2,1-2H3,(H,19,24);1H.
What are the key properties of 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 414.82 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120813654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).