1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine

C15H24N4O4 — CID 133453053

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
SMILESCc1nn(C)c(N2CCC(OCC3CCOC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O4/c1-11-14(19(20)21)15(17(2)16-11)18-6-3-13(4-7-18)23-10-12-5-8-22-9-12/h12-13H,3-10H2,1-2H3
InChIKeyLYAKSHWGXHHQEM-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.66
Rot. Bonds5

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine (PubChem CID 133453053) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
PubChem CID133453053
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
SMILESCc1nn(C)c(N2CCC(OCC3CCOC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O4/c1-11-14(19(20)21)15(17(2)16-11)18-6-3-13(4-7-18)23-10-12-5-8-22-9-12/h12-13H,3-10H2,1-2H3
InChIKeyLYAKSHWGXHHQEM-UHFFFAOYSA-N
XLogP1.66
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100641373
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
CID 170591706
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315434
8-methyl-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]quinazoline
CID 133453289

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine (CID 133453053) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine is Cc1nn(C)c(N2CCC(OCC3CCOC3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine?
The InChIKey is LYAKSHWGXHHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-11-14(19(20)21)15(17(2)16-11)18-6-3-13(4-7-18)23-10-12-5-8-22-9-12/h12-13H,3-10H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine has a molecular weight of 324.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine is sourced from PubChem (CID 133453053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).