4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine

C22H32F6N8O2 — CID 156566022

IUPAC4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine
SMILESNc1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1
InChIInChI=1S/C11H15F3N4O2.C11H17F3N4/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;12-11(13,14)3-6-17-4-1-10(2-5-17)18-8-9(15)7-16-18/h7-9H,1-6H2;7-8,10H,1-6,15H2
InChIKeyYQPIVUCDADIPLI-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.44
Rot. Bonds7

About 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine

4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine (PubChem CID 156566022) has the molecular formula C22H32F6N8O2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine
PubChem CID156566022
Molecular FormulaC22H32F6N8O2
Molecular Weight554.54 g/mol
Exact Mass554.26
IUPAC Name4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine
SMILESNc1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1
InChIInChI=1S/C11H15F3N4O2.C11H17F3N4/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;12-11(13,14)3-6-17-4-1-10(2-5-17)18-8-9(15)7-16-18/h7-9H,1-6H2;7-8,10H,1-6,15H2
InChIKeyYQPIVUCDADIPLI-UHFFFAOYSA-N
XLogP4.44
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-Fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 118288898
(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine
CID 118288912
1-(4,4-Difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 139434616
4,4-Difluoro-3-(4-nitropyrazol-1-yl)piperidine
CID 144894585
2-Fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 153324733
1-(4,4-Difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine
CID 156565902
4-(4-Nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine
CID 156566023
4-(4-Nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride
CID 156566074
1-(3,3-Difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine
CID 156566092
CID 158491747
CID 158491747
4-Nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 159593503
3-(4-Nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
CID 162366623

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine?
The IUPAC name of 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine (CID 156566022) is 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine is Nc1cnn(C2CCN(CCC(F)(F)F)CC2)c1.O=[N+]([O-])c1cnn(C2CCN(CCC(F)(F)F)CC2)c1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine?
The InChIKey is YQPIVUCDADIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2.C11H17F3N4/c12-11(13,14)3-6-16-4-1-9(2-5-16)17-8-10(7-15-17)18(19)20;12-11(13,14)3-6-17-4-1-10(2-5-17)18-8-9(15)7-16-18/h7-9H,1-6H2;7-8,10H,1-6,15H2.
What are the key properties of 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine?
4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine has a molecular weight of 554.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine is sourced from PubChem (CID 156566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).