3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine

C8H9ClF2N4O2 — CID 118288910

IUPAC3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1cnn(C2CNCCC2(F)F)c1Cl
InChIInChI=1S/C8H9ClF2N4O2/c9-7-5(15(16)17)3-13-14(7)6-4-12-2-1-8(6,10)11/h3,6,12H,1-2,4H2
InChIKeyWHLQRAUHORHKIU-UHFFFAOYSA-N
MW266.63 g/mol
LogP1.61
Rot. Bonds2

About 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine

3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine (PubChem CID 118288910) has the molecular formula C8H9ClF2N4O2 and a molecular weight of 266.63 g/mol. Its IUPAC name is 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine.

Molecular Properties

Compound Name3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine
PubChem CID118288910
Molecular FormulaC8H9ClF2N4O2
Molecular Weight266.63 g/mol
Exact Mass266.04
IUPAC Name3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1cnn(C2CNCCC2(F)F)c1Cl
InChIInChI=1S/C8H9ClF2N4O2/c9-7-5(15(16)17)3-13-14(7)6-4-12-2-1-8(6,10)11/h3,6,12H,1-2,4H2
InChIKeyWHLQRAUHORHKIU-UHFFFAOYSA-N
XLogP1.61
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.63
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine?
The IUPAC name of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine (CID 118288910) is 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine.
What is the SMILES notation for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine?
The canonical SMILES for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine is O=[N+]([O-])c1cnn(C2CNCCC2(F)F)c1Cl.
What is the InChIKey of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine?
The InChIKey is WHLQRAUHORHKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N4O2/c9-7-5(15(16)17)3-13-14(7)6-4-12-2-1-8(6,10)11/h3,6,12H,1-2,4H2.
What are the key properties of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine?
3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine has a molecular weight of 266.63 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine is sourced from PubChem (CID 118288910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).