4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride

C19H28ClF3N8O4 — CID 156566074

IUPAC4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCNCC2)c1
InChIInChI=1S/C11H15F3N4O2.C8H12N4O2.ClH/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;/h7-9H,1-6H2;5-7,9H,1-4H2;1H
InChIKeyBXOOMLOURFEMEV-UHFFFAOYSA-N
MW524.93 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride

4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride (PubChem CID 156566074) has the molecular formula C19H28ClF3N8O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride
PubChem CID156566074
Molecular FormulaC19H28ClF3N8O4
Molecular Weight524.93 g/mol
Exact Mass524.19
IUPAC Name4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCNCC2)c1
InChIInChI=1S/C11H15F3N4O2.C8H12N4O2.ClH/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;/h7-9H,1-6H2;5-7,9H,1-4H2;1H
InChIKeyBXOOMLOURFEMEV-UHFFFAOYSA-N
XLogP3.52
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.93
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride?
The IUPAC name of 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride (CID 156566074) is 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride is Cl.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCNCC2)c1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride?
The InChIKey is BXOOMLOURFEMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2.C8H12N4O2.ClH/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;/h7-9H,1-6H2;5-7,9H,1-4H2;1H.
What are the key properties of 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride?
4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride has a molecular weight of 524.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride is sourced from PubChem (CID 156566074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).