(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine

C9H12ClFN4O2 — CID 171778611

IUPAC(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine
SMILESCN1CC[C@@H](n2ncc([N+](=O)[O-])c2Cl)[C@H](F)C1
InChIInChI=1S/C9H12ClFN4O2/c1-13-3-2-7(6(11)5-13)14-9(10)8(4-12-14)15(16)17/h4,6-7H,2-3,5H2,1H3/t6-,7-/m1/s1
InChIKeyLDEKFOZJYGHORU-RNFRBKRXSA-N
MW262.67 g/mol
LogP1.66
Rot. Bonds2

About (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine

(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine (PubChem CID 171778611) has the molecular formula C9H12ClFN4O2 and a molecular weight of 262.67 g/mol. Its IUPAC name is (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine.

Molecular Properties

Compound Name(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine
PubChem CID171778611
Molecular FormulaC9H12ClFN4O2
Molecular Weight262.67 g/mol
Exact Mass262.06
IUPAC Name(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine
SMILESCN1CC[C@@H](n2ncc([N+](=O)[O-])c2Cl)[C@H](F)C1
InChIInChI=1S/C9H12ClFN4O2/c1-13-3-2-7(6(11)5-13)14-9(10)8(4-12-14)15(16)17/h4,6-7H,2-3,5H2,1H3/t6-,7-/m1/s1
InChIKeyLDEKFOZJYGHORU-RNFRBKRXSA-N
XLogP1.66
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.66
H-Bond Donors ≤ 50
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 (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine?
The IUPAC name of (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine (CID 171778611) is (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine.
What is the SMILES notation for (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine?
The canonical SMILES for (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine is CN1CC[C@@H](n2ncc([N+](=O)[O-])c2Cl)[C@H](F)C1.
What is the InChIKey of (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine?
The InChIKey is LDEKFOZJYGHORU-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H12ClFN4O2/c1-13-3-2-7(6(11)5-13)14-9(10)8(4-12-14)15(16)17/h4,6-7H,2-3,5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine?
(3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine has a molecular weight of 262.67 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-methylpiperidine is sourced from PubChem (CID 171778611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).