(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine

C13H15ClN4O3 — CID 162748203

IUPAC(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
SMILESC#C[C@@H]1CN(C2COC2)CC[C@@H]1n1ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN4O3/c1-2-9-6-16(10-7-21-8-10)4-3-11(9)17-13(14)12(5-15-17)18(19)20/h1,5,9-11H,3-4,6-8H2/t9-,11+/m1/s1
InChIKeyKAQABWGAVDXQSK-KOLCDFICSA-N
MW310.74 g/mol
LogP1.34
Rot. Bonds3

About (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine

(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine (PubChem CID 162748203) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
PubChem CID162748203
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
SMILESC#C[C@@H]1CN(C2COC2)CC[C@@H]1n1ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN4O3/c1-2-9-6-16(10-7-21-8-10)4-3-11(9)17-13(14)12(5-15-17)18(19)20/h1,5,9-11H,3-4,6-8H2/t9-,11+/m1/s1
InChIKeyKAQABWGAVDXQSK-KOLCDFICSA-N
XLogP1.34
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
CID 118288869
5-chloro-1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
CID 118288846
(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 162748013
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
3-(5-chloro-4-nitropyrazol-1-yl)piperidine
CID 146481316
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid
CID 118280713
1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-amine
CID 118288785
3-fluoro-1-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 118288742
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine?
The IUPAC name of (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine (CID 162748203) is (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine?
The canonical SMILES for (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine is C#C[C@@H]1CN(C2COC2)CC[C@@H]1n1ncc([N+](=O)[O-])c1Cl.
What is the InChIKey of (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine?
The InChIKey is KAQABWGAVDXQSK-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-2-9-6-16(10-7-21-8-10)4-3-11(9)17-13(14)12(5-15-17)18(19)20/h1,5,9-11H,3-4,6-8H2/t9-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine?
(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine has a molecular weight of 310.74 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 162748203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).