4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine

C16H26N4O4 — CID 100748594

IUPAC4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
SMILESO=[N+]([O-])c1ccn(C2CCN(CCCO[C@@H]3CCCCO3)CC2)n1
InChIInChI=1S/C16H26N4O4/c21-20(22)15-7-11-19(17-15)14-5-9-18(10-6-14)8-3-13-24-16-4-1-2-12-23-16/h7,11,14,16H,1-6,8-10,12-13H2/t16-/m1/s1
InChIKeyPOAGPTKIDVYZMR-MRXNPFEDSA-N
MW338.41 g/mol
LogP2.36
Rot. Bonds7

About 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine

4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine (PubChem CID 100748594) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine.

Molecular Properties

Compound Name4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
PubChem CID100748594
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
SMILESO=[N+]([O-])c1ccn(C2CCN(CCCO[C@@H]3CCCCO3)CC2)n1
InChIInChI=1S/C16H26N4O4/c21-20(22)15-7-11-19(17-15)14-5-9-18(10-6-14)8-3-13-24-16-4-1-2-12-23-16/h7,11,14,16H,1-6,8-10,12-13H2/t16-/m1/s1
InChIKeyPOAGPTKIDVYZMR-MRXNPFEDSA-N
XLogP2.36
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-nitro-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129411763
2-nitro-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 90063267
2-(3-nitropropoxy)oxane
CID 13425358
2-(2-nitroethoxy)oxane
CID 3748656
1-[1-[3-(oxolan-2-yl)propyl]piperidin-4-yl]pyrazol-3-amine
CID 107109665
1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
CID 118863790
2-methyl-6-nitro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 66600765
4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 58835354
1-[3-[(2R)-oxan-2-yl]oxypropyl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine
CID 124872483
3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine?
The IUPAC name of 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine (CID 100748594) is 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine.
What is the SMILES notation for 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine?
The canonical SMILES for 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine is O=[N+]([O-])c1ccn(C2CCN(CCCO[C@@H]3CCCCO3)CC2)n1.
What is the InChIKey of 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine?
The InChIKey is POAGPTKIDVYZMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26N4O4/c21-20(22)15-7-11-19(17-15)14-5-9-18(10-6-14)8-3-13-24-16-4-1-2-12-23-16/h7,11,14,16H,1-6,8-10,12-13H2/t16-/m1/s1.
What are the key properties of 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine?
4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine has a molecular weight of 338.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine is sourced from PubChem (CID 100748594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).