(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine

C11H17FN4O2 — CID 171778586

IUPAC(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CC[C@@H](n2cc([N+](=O)[O-])cn2)[C@H](F)C1
InChIInChI=1S/C11H17FN4O2/c1-8(2)14-4-3-11(10(12)7-14)15-6-9(5-13-15)16(17)18/h5-6,8,10-11H,3-4,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyQXADGNPZYJXPHI-GHMZBOCLSA-N
MW256.28 g/mol
LogP1.78
Rot. Bonds3

About (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine

(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine (PubChem CID 171778586) has the molecular formula C11H17FN4O2 and a molecular weight of 256.28 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine
PubChem CID171778586
Molecular FormulaC11H17FN4O2
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CC[C@@H](n2cc([N+](=O)[O-])cn2)[C@H](F)C1
InChIInChI=1S/C11H17FN4O2/c1-8(2)14-4-3-11(10(12)7-14)15-6-9(5-13-15)16(17)18/h5-6,8,10-11H,3-4,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyQXADGNPZYJXPHI-GHMZBOCLSA-N
XLogP1.78
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.78
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)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine?
The IUPAC name of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine (CID 171778586) is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine.
What is the SMILES notation for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine?
The canonical SMILES for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine is CC(C)N1CC[C@@H](n2cc([N+](=O)[O-])cn2)[C@H](F)C1.
What is the InChIKey of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine?
The InChIKey is QXADGNPZYJXPHI-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H17FN4O2/c1-8(2)14-4-3-11(10(12)7-14)15-6-9(5-13-15)16(17)18/h5-6,8,10-11H,3-4,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine?
(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine has a molecular weight of 256.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 171778586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).