(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine

C8H10ClFN4O2 — CID 118288828

IUPAC(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CCNC[C@@H]2F)c1Cl
InChIInChI=1S/C8H10ClFN4O2/c9-8-7(14(15)16)4-12-13(8)6-1-2-11-3-5(6)10/h4-6,11H,1-3H2/t5-,6-/m0/s1
InChIKeyRQNUOFAKLTYGLH-WDSKDSINSA-N
MW248.64 g/mol
LogP1.32
Rot. Bonds2

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

(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine (PubChem CID 118288828) has the molecular formula C8H10ClFN4O2 and a molecular weight of 248.64 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine
PubChem CID118288828
Molecular FormulaC8H10ClFN4O2
Molecular Weight248.64 g/mol
Exact Mass248.05
IUPAC Name(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CCNC[C@@H]2F)c1Cl
InChIInChI=1S/C8H10ClFN4O2/c9-8-7(14(15)16)4-12-13(8)6-1-2-11-3-5(6)10/h4-6,11H,1-3H2/t5-,6-/m0/s1
InChIKeyRQNUOFAKLTYGLH-WDSKDSINSA-N
XLogP1.32
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 51.32
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 (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine?
The IUPAC name of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine (CID 118288828) is (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine.
What is the SMILES notation for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine?
The canonical SMILES for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine is O=[N+]([O-])c1cnn([C@H]2CCNC[C@@H]2F)c1Cl.
What is the InChIKey of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine?
The InChIKey is RQNUOFAKLTYGLH-WDSKDSINSA-N. The full InChI is InChI=1S/C8H10ClFN4O2/c9-8-7(14(15)16)4-12-13(8)6-1-2-11-3-5(6)10/h4-6,11H,1-3H2/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine?
(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine has a molecular weight of 248.64 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine is sourced from PubChem (CID 118288828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).