3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C15H24ClF3N6O3 — CID 120812358

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCc1nn(CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23F3N6O3.ClH/c1-10-14(24(26)27)11(2)23(21-10)6-3-13(25)20-9-12(15(16,17)18)22-7-4-19-5-8-22;/h12,19H,3-9H2,1-2H3,(H,20,25);1H
InChIKeyAXPNAVVHNRKFGX-UHFFFAOYSA-N
MW428.84 g/mol
LogP1.17
Rot. Bonds7

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120812358) has the molecular formula C15H24ClF3N6O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120812358
Molecular FormulaC15H24ClF3N6O3
Molecular Weight428.84 g/mol
Exact Mass428.16
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCc1nn(CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23F3N6O3.ClH/c1-10-14(24(26)27)11(2)23(21-10)6-3-13(25)20-9-12(15(16,17)18)22-7-4-19-5-8-22;/h12,19H,3-9H2,1-2H3,(H,20,25);1H
InChIKeyAXPNAVVHNRKFGX-UHFFFAOYSA-N
XLogP1.17
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 51.17
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-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 120812747
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride
CID 120811822
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 119529652
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811561

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120812358) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cc1nn(CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)c1[N+](=O)[O-].Cl.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is AXPNAVVHNRKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O3.ClH/c1-10-14(24(26)27)11(2)23(21-10)6-3-13(25)20-9-12(15(16,17)18)22-7-4-19-5-8-22;/h12,19H,3-9H2,1-2H3,(H,20,25);1H.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 428.84 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120812358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).